MMsINC Database Search


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MMsINC code: MMs00930209

Type: Neutral
Formula: C₂₃H₁₇ClN₂O

SMILES:

Clc1ccc(O)cc1C(c1c2c([nH]c1)cccc2)c1c2c([nH]c1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.06 kcal/mol

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

Topological Properties
Globularity: 0.332622	Sterimol/B1: 2.71844	Sterimol/B2: 4.18782	Sterimol/B3: 5.33743
Sterimol/B4: 9.37357	Sterimol/L: 13.7471

Surface and Volume Properties
Accessible surface: 596.949	Positive charged surface: 296.603	Negative charged surface: 290.454	Volume: 349.875
Hydrophobic surface: 467.657	Hydrophilic surface: 129.292

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.