EcoDrugPlus


Synonyms	Nsi-189
Status
Molecule Category	Free-form
UNII	YVE9U408ZL

Synonyms

Nsi-189

Status

Molecule Category

Free-form

UNII

YVE9U408ZL


InChI Key	DYTOQURYRYYNOR-UHFFFAOYSA-N
Smiles	CC(C)CCNc1ncccc1C(=O)N1CCN(Cc2ccccc2)CC1
InChI	InChI=1S/C22H30N4O/c1-18(2)10-12-24-21-20(9-6-11-23-21)22(27)26-15-13-25(14-16-26)17-19-7-4-3-5-8-19/h3-9,11,18H,10,12-17H2,1-2H3,(H,23,24)

InChI Key

DYTOQURYRYYNOR-UHFFFAOYSA-N

Smiles

CC(C)CCNc1ncccc1C(=O)N1CCN(Cc2ccccc2)CC1

InChI

InChI=1S/C22H30N4O/c1-18(2)10-12-24-21-20(9-6-11-23-21)22(27)26-15-13-25(14-16-26)17-19-7-4-3-5-8-19/h3-9,11,18H,10,12-17H2,1-2H3,(H,23,24)

Property Name	Value
Molecular Formula	C22H30N4O
Molecular Weight	366.51
AlogP	3.5
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	48.47
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C22H30N4O

Molecular Weight

366.51

AlogP

3.5

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

48.47

Molecular species

NEUTRAL

Aromatic Rings

2.0

Heavy Atoms

27.0

Resources	Reference
ChEMBL	CHEMBL4302505
DrugBank	DB16230
FDA SRS	YVE9U408ZL
PubChem	50922681
SureChEMBL	SCHEMBL9999791
ZINC	ZINC000098023167

Resources

Reference

ChEMBL

DrugBank

FDA SRS

PubChem

SureChEMBL

ZINC

EcoDrug+ was developed under the PREMIER 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 EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

NSI-189

Structure

Physicochemical Descriptors

Cross References