compound 4 [Brinkman et al., 1996]   Click here for help

GtoPdb Ligand ID: 3097

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 10
Topological polar surface area 30.49
Molecular weight 361.2
XLogP 5.34
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CC(c1ccccc1)CNCCOc1ccc(cc1)OCc1ccccc1
Isomeric SMILES CC(c1ccccc1)CNCCOc1ccc(cc1)OCc1ccccc1
InChI InChI=1S/C24H27NO2/c1-20(22-10-6-3-7-11-22)18-25-16-17-26-23-12-14-24(15-13-23)27-19-21-8-4-2-5-9-21/h2-15,20,25H,16-19H2,1H3
InChI Key MDMYMJUIQIOGGF-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
{2-[4-(benzyloxy)phenoxy]ethyl}(2-phenylpropyl)amine
Database Links Click here for help
ChEMBL Ligand CHEMBL312125
GtoPdb PubChem SID 135649693
PubChem CID 9928892
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