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GtoPdb Ligand ID: 4132

PDB Ligand
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 10
Topological polar surface area 83.8
Molecular weight 394.17
XLogP 3.98
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES NCCCN(C(=O)c1ccccc1OCc1cccc(c1)C)Cc1cccs1
Isomeric SMILES NCCCN(C(=O)c1ccccc1OCc1cccc(c1)C)Cc1cccs1
InChI InChI=1S/C23H26N2O2S/c1-18-7-4-8-19(15-18)17-27-22-11-3-2-10-21(22)23(26)25(13-6-12-24)16-20-9-5-14-28-20/h2-5,7-11,14-15H,6,12-13,16-17,24H2,1H3
InChI Key LCQJRANJHOEQFG-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-(3-aminopropyl)-2-[(3-methylphenyl)methoxy]-N-(thiophen-2-ylmethyl)benzamide
Database Links Click here for help
CAS Registry No. 926068-88-4 (source: Scifinder)
ChEMBL Ligand CHEMBL1289953
GtoPdb PubChem SID 178100954
PubChem CID 16095384
RCSB PDB Ligand LQ7
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