MMsINC Database Search


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MMsINC code: MMs02023559

Type: Neutral
Formula: C₁₉H₁₇ClN₂O₂

SMILES:

Clc1cc(N(C(=O)C(=O)c2c3c([nH]c2C)cccc3)CC)ccc1

InChI:

InChI=1/C19H17ClN2O2/c1-3-22(14-8-6-7-13(20)11-14)19(24)18(23)17-12(2)21-16-10-5-4-9-15(16)17/h4-11,21H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.828 kcal/mol

Physical Properties
Molecular Weight: 340.81 g/mol	logS: -5.24502	SlogP: 4.36552	Reactive groups: 0

Topological Properties
Globularity: 0.136176	Sterimol/B1: 2.0442	Sterimol/B2: 2.77985	Sterimol/B3: 5.41103
Sterimol/B4: 8.5254	Sterimol/L: 14.2955

Surface and Volume Properties
Accessible surface: 561.407	Positive charged surface: 274.333	Negative charged surface: 283.01	Volume: 316.375
Hydrophobic surface: 472.363	Hydrophilic surface: 89.044

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.