MMsINC Database Search


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MMsINC code: MMs02496832

Type: Neutral
Formula: C₂₃H₁₇ClN₂O

SMILES:

Clc1cc2c(N(C)C(=O)/C(/N=C2c2ccccc2)=C\c2ccccc2)cc1

InChI:

InChI=1/C23H17ClN2O/c1-26-21-13-12-18(24)15-19(21)22(17-10-6-3-7-11-17)25-20(23(26)27)14-16-8-4-2-5-9-16/h2-15H,1H3/b20-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.778 kcal/mol

Physical Properties
Molecular Weight: 372.855 g/mol	logS: -6.87096	SlogP: 5.1949	Reactive groups: 0

Topological Properties
Globularity: 0.224091	Sterimol/B1: 2.48547	Sterimol/B2: 2.54651	Sterimol/B3: 7.78349
Sterimol/B4: 9.73042	Sterimol/L: 13.296

Surface and Volume Properties
Accessible surface: 599.401	Positive charged surface: 297.099	Negative charged surface: 302.302	Volume: 352.5
Hydrophobic surface: 561.707	Hydrophilic surface: 37.694

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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Ions/Tautomers related molecules: no related molecules available.