EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	N28Y645EBZ
EPA CompTox	DTXSID40172538

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

N28Y645EBZ

EPA CompTox

DTXSID40172538


InChI Key	GZIJBIYIMDKOSA-UHFFFAOYSA-N
Smiles	Cc1cc(NCCCCCCCCCCNc2cc(C)nc3ccccc23)c2ccccc2n1
InChI	InChI=1S/C30H38N4/c1-23-21-29(25-15-9-11-17-27(25)33-23)31-19-13-7-5-3-4-6-8-14-20-32-30-22-24(2)34-28-18-12-10-16-26(28)30/h9-12,15-18,21-22H,3-8,13-14,19-20H2,1-2H3,(H,31,33)(H,32,34)

InChI Key

GZIJBIYIMDKOSA-UHFFFAOYSA-N

Smiles

Cc1cc(NCCCCCCCCCCNc2cc(C)nc3ccccc23)c2ccccc2n1

InChI

InChI=1S/C30H38N4/c1-23-21-29(25-15-9-11-17-27(25)33-23)31-19-13-7-5-3-4-6-8-14-20-32-30-22-24(2)34-28-18-12-10-16-26(28)30/h9-12,15-18,21-22H,3-8,13-14,19-20H2,1-2H3,(H,31,33)(H,32,34)

Property Name	Value
Molecular Formula	C30H38N4
Molecular Weight	454.31
AlogP	6.89
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	11.0
Polar Surface Area	56.3
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C30H38N4

Molecular Weight

454.31

AlogP

6.89

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

11.0

Polar Surface Area

56.3

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	19056-26-9
NORMAN SUSDAT
FDA SRS	N28Y645EBZ
PubChem	21943
ChemSpider	20622.0

Resources

Reference

CAS NUMBER

19056-26-9

NORMAN SUSDAT

FDA SRS

N28Y645EBZ

PubChem

21943

ChemSpider

20622.0

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

QUINDECAMINE

Structure

Physicochemical Descriptors

Cross References