EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	012LYD6KXM
EPA CompTox	DTXSID0057839

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

012LYD6KXM

EPA CompTox

DTXSID0057839


InChI Key	DLNAKYFPFYUBDR-UHFFFAOYSA-N
Smiles	Nc1ccc(cc1)C(=O)N2CC3CC(CN(C3)Cc4ccccc4)C2
InChI	InChI=1S/C21H25N3O/c22-20-8-6-19(7-9-20)21(25)24-14-17-10-18(15-24)13-23(12-17)11-16-4-2-1-3-5-16/h1-9,17-18H,10-15,22H2

InChI Key

DLNAKYFPFYUBDR-UHFFFAOYSA-N

Smiles

Nc1ccc(cc1)C(=O)N2CC3CC(CN(C3)Cc4ccccc4)C2

InChI

InChI=1S/C21H25N3O/c22-20-8-6-19(7-9-20)21(25)24-14-17-10-18(15-24)13-23(12-17)11-16-4-2-1-3-5-16/h1-9,17-18H,10-15,22H2

Property Name	Value
Molecular Formula	C21H25N3O1
Molecular Weight	335.2
AlogP	2.86
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	49.57
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C21H25N3O1

Molecular Weight

335.2

AlogP

2.86

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

49.57

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	83991-25-7
NORMAN SUSDAT
FDA SRS	012LYD6KXM

Resources

Reference

CAS NUMBER

83991-25-7

NORMAN SUSDAT

FDA SRS

012LYD6KXM

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

AMBASILIDE

Structure

Physicochemical Descriptors

Cross References