EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	BW1184480X

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

BW1184480X


InChI Key	HERUZAOANPGYSY-UHFFFAOYSA-N
Smiles	OC1CCCc2nc3ccccc3c(NCc4ccccc4)c12
InChI	InChI=1S/C20H20N2O/c23-18-12-6-11-17-19(18)20(15-9-4-5-10-16(15)22-17)21-13-14-7-2-1-3-8-14/h1-5,7-10,18,23H,6,11-13H2,(H,21,22)

InChI Key

HERUZAOANPGYSY-UHFFFAOYSA-N

Smiles

OC1CCCc2nc3ccccc3c(NCc4ccccc4)c12

InChI

InChI=1S/C20H20N2O/c23-18-12-6-11-17-19(18)20(15-9-4-5-10-16(15)22-17)21-13-14-7-2-1-3-8-14/h1-5,7-10,18,23H,6,11-13H2,(H,21,22)

Property Name	Value
Molecular Formula	C20H20N2O1
Molecular Weight	304.16
AlogP	3.64
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	48.38
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C20H20N2O1

Molecular Weight

304.16

AlogP

3.64

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

48.38

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	104675-35-6
NORMAN SUSDAT
FDA SRS	BW1184480X

Resources

Reference

CAS NUMBER

104675-35-6

NORMAN SUSDAT

FDA SRS

BW1184480X

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

SURONACRINE

Structure

Physicochemical Descriptors

Cross References