MMsINC Database Search


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MMsINC code: MMs00913852

Type: Tautomer
Formula: C₂₄H₂₀ClNO₂

SMILES:

Clc1ccc(OCCn2cc(c3c2cccc3)C(=O)c2ccccc2)cc1C

InChI:

InChI=1/C24H20ClNO2/c1-17-15-19(11-12-22(17)25)28-14-13-26-16-21(20-9-5-6-10-23(20)26)24(27)18-7-3-2-4-8-18/h2-12,15-16H,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.413 kcal/mol

Physical Properties
Molecular Weight: 389.882 g/mol	logS: -6.38108	SlogP: 6.17952	Reactive groups: 0

Topological Properties
Globularity: 0.0787336	Sterimol/B1: 3.21619	Sterimol/B2: 4.93207	Sterimol/B3: 5.04047
Sterimol/B4: 8.4411	Sterimol/L: 17.2362

Surface and Volume Properties
Accessible surface: 671.379	Positive charged surface: 343.309	Negative charged surface: 322.673	Volume: 376.125
Hydrophobic surface: 627.366	Hydrophilic surface: 44.013

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00913851
CHEMDIV-ZINC03648875