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MMsINC code: MMs00913874

Type: Tautomer
Formula: C₂₅H₂₂ClNO₂

SMILES:

Clc1ccc(OCCCn2cc(c3c2cccc3)C(=O)c2ccccc2)cc1C

InChI:

InChI=1/C25H22ClNO2/c1-18-16-20(12-13-23(18)26)29-15-7-14-27-17-22(21-10-5-6-11-24(21)27)25(28)19-8-3-2-4-9-19/h2-6,8-13,16-17H,7,14-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.171 kcal/mol

Physical Properties
Molecular Weight: 403.909 g/mol	logS: -6.58285	SlogP: 6.56962	Reactive groups: 0

Topological Properties
Globularity: 0.06424	Sterimol/B1: 2.32816	Sterimol/B2: 5.71133	Sterimol/B3: 5.91727
Sterimol/B4: 7.97048	Sterimol/L: 18.962

Surface and Volume Properties
Accessible surface: 709.858	Positive charged surface: 372.516	Negative charged surface: 331.915	Volume: 394.125
Hydrophobic surface: 664.658	Hydrophilic surface: 45.2

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

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Parent related molecule:

MMs00913873
CHEMDIV-ZINC03648901