MMsINC Database Search


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MMsINC code: MMs02772564

Type: Neutral
Formula: C₂₃H₁₇ClN₂O

SMILES:

Clc1cc2c(nc(cc2-c2ccccc2)-c2ccc(NC(=O)C)cc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.139 kcal/mol

Physical Properties
Molecular Weight: 372.855 g/mol	logS: -7.73872	SlogP: 6.1806	Reactive groups: 0

Topological Properties
Globularity: 0.0223375	Sterimol/B1: 2.8458	Sterimol/B2: 3.47492	Sterimol/B3: 4.87599
Sterimol/B4: 7.31712	Sterimol/L: 18.0207

Surface and Volume Properties
Accessible surface: 635.028	Positive charged surface: 309.456	Negative charged surface: 311.381	Volume: 356
Hydrophobic surface: 561.72	Hydrophilic surface: 73.308

Pharmacophoric Properties
Hydrogen bond donors: 1	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.