EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	CNG7995Y4B

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

CNG7995Y4B


InChI Key	NBAFIBBHADOTMU-UHFFFAOYSA-N
Smiles	COc1cc(NCCCC(C)N)c2ncccc2c1
InChI	InChI=1S/C15H21N3O/c1-11(16)5-3-7-17-14-10-13(19-2)9-12-6-4-8-18-15(12)14/h4,6,8-11,17H,3,5,7,16H2,1-2H3

InChI Key

NBAFIBBHADOTMU-UHFFFAOYSA-N

Smiles

COc1cc(NCCCC(C)N)c2ncccc2c1

InChI

InChI=1S/C15H21N3O/c1-11(16)5-3-7-17-14-10-13(19-2)9-12-6-4-8-18-15(12)14/h4,6,8-11,17H,3,5,7,16H2,1-2H3

Property Name	Value
Molecular Formula	C15H21N3O1
Molecular Weight	259.17
AlogP	2.78
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	60.17
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C15H21N3O1

Molecular Weight

259.17

AlogP

2.78

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

60.17

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	525-61-1
NORMAN SUSDAT
FDA SRS	CNG7995Y4B

Resources

Reference

CAS NUMBER

525-61-1

NORMAN SUSDAT

FDA SRS

CNG7995Y4B

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

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