MMsINC Database Search


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MMsINC code: MMs00817426

Type: Neutral
Formula: C₂₃H₁₇ClN₂O

SMILES:

Clc1c(cccc1O)C(c1c2c([nH]c1)cccc2)c1c2c([nH]c1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.523 kcal/mol

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

Topological Properties
Globularity: 0.360558	Sterimol/B1: 2.78718	Sterimol/B2: 3.42176	Sterimol/B3: 5.83651
Sterimol/B4: 9.33197	Sterimol/L: 13.7536

Surface and Volume Properties
Accessible surface: 595.314	Positive charged surface: 298.385	Negative charged surface: 287.037	Volume: 348.875
Hydrophobic surface: 471.633	Hydrophilic surface: 123.681

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.