MMsINC Database Search


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MMsINC code: MMs00817460

Type: Neutral
Formula: C₂₃H₁₇ClN₂O

SMILES:

Clc1cc(ccc1O)C(c1c2c([nH]c1)cccc2)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C23H17ClN2O/c24-19-11-14(9-10-22(19)27)23(17-12-25-20-7-3-1-5-15(17)20)18-13-26-21-8-4-2-6-16(18)21/h1-13,23,25-27H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.994 kcal/mol

Physical Properties
Molecular Weight: 372.855 g/mol	logS: -5.78241	SlogP: 6.1884	Reactive groups: 0

Topological Properties
Globularity: 0.323017	Sterimol/B1: 2.40693	Sterimol/B2: 3.01924	Sterimol/B3: 5.56328
Sterimol/B4: 10.5476	Sterimol/L: 13.7007

Surface and Volume Properties
Accessible surface: 610.957	Positive charged surface: 295.515	Negative charged surface: 305.549	Volume: 348.875
Hydrophobic surface: 487.478	Hydrophilic surface: 123.479

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.