compound 1a [PMID: 17556356]   Click here for help

GtoPdb Ligand ID: 2833

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 1
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 16.44
Molecular weight 332.23
XLogP 6.39
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES Cc1ccc(cc1)n1cc(c2c1cccc2)CNCC1CCCCC1
Isomeric SMILES Cc1ccc(cc1)n1cc(c2c1cccc2)CNCC1CCCCC1
InChI InChI=1S/C23H28N2/c1-18-11-13-21(14-12-18)25-17-20(22-9-5-6-10-23(22)25)16-24-15-19-7-3-2-4-8-19/h5-6,9-14,17,19,24H,2-4,7-8,15-16H2,1H3
InChI Key MMIJMYOYKAKQPN-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-cyclohexyl-N-[[1-(4-methylphenyl)indol-3-yl]methyl]methanamine
Database Links Click here for help
BindingDB Ligand 22420
ChEMBL Ligand CHEMBL478524
DrugBank Ligand DB06833
GtoPdb PubChem SID 135650147
PubChem CID 16122612
RCSB PDB Ligand 47, 047
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UniChem Connectivity Search for chemical match using the InChIKey MMIJMYOYKAKQPN-UHFFFAOYSA-N