EcoDrugPlus


Synonyms	ORM-10921 Orm-12741
Status
Molecule Category	UNKNOWN
UNII	D26C95A960

Synonyms

ORM-10921

Orm-12741

Status

Molecule Category

UNKNOWN

UNII

D26C95A960


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70


InChI Key	OCUKPFWNSAAHRP-QZTJIDSGSA-N
Smiles	COC[C@@]1(C)CCCN2CCc3c(oc4ccccc34)[C@@H]21
InChI	InChI=1S/C18H23NO2/c1-18(12-20-2)9-5-10-19-11-8-14-13-6-3-4-7-15(13)21-16(14)17(18)19/h3-4,6-7,17H,5,8-12H2,1-2H3/t17-,18-/m1/s1

InChI Key

OCUKPFWNSAAHRP-QZTJIDSGSA-N

Smiles

COC[C@@]1(C)CCCN2CCc3c(oc4ccccc34)[C@@H]21

InChI

InChI=1S/C18H23NO2/c1-18(12-20-2)9-5-10-19-11-8-14-13-6-3-4-7-15(13)21-16(14)17(18)19/h3-4,6-7,17H,5,8-12H2,1-2H3/t17-,18-/m1/s1

Property Name	Value
Molecular Formula	C18H23NO2
Molecular Weight	285.39
AlogP	3.78
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	2.0
Polar Surface Area	25.61
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C18H23NO2

Molecular Weight

285.39

AlogP

3.78

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

2.0

Polar Surface Area

25.61

Molecular species

NEUTRAL

Aromatic Rings

2.0

Heavy Atoms

21.0

Resources	Reference
ChEMBL	CHEMBL4297312
DrugBank	DB12057
FDA SRS	D26C95A960
PubChem	71301276
SureChEMBL	SCHEMBL22635928

Resources

Reference

ChEMBL

DrugBank

FDA SRS

PubChem

SureChEMBL


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

ORM-12741

Structure

Physicochemical Descriptors

Cross References