WWL123   

GtoPdb Ligand ID: 9480

Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 8
Topological polar surface area 72.63
Molecular weight 436.18
XLogP 6.07
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES O=C(N(Cc1cccc(c1)c1ccccc1)C)Oc1cccc(c1)c1ccc(cc1)C(=O)N
Isomeric SMILES O=C(N(Cc1cccc(c1)c1ccccc1)C)Oc1cccc(c1)c1ccc(cc1)C(=O)N
InChI InChI=1S/C28H24N2O3/c1-30(19-20-7-5-10-24(17-20)21-8-3-2-4-9-21)28(32)33-26-12-6-11-25(18-26)22-13-15-23(16-14-22)27(29)31/h2-18H,19H2,1H3,(H2,29,31)
InChI Key QKMMESWNJMOPIF-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
[3-(4-carbamoylphenyl)phenyl] N-methyl-N-[(3-phenylphenyl)methyl]carbamate
Database Links
GtoPdb PubChem SID 329968420
PubChem CID 53364549
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