MMsINC Database Search


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MMsINC code: MMs00360666

Type: Neutral
Formula: C₁₉H₁₉ClN₂O₂

SMILES:

Clc1ccc(cc1)\C=C(/NC(=O)c1ccccc1)\C(=O)NC(C)C

InChI:

InChI=1/C19H19ClN2O2/c1-13(2)21-19(24)17(12-14-8-10-16(20)11-9-14)22-18(23)15-6-4-3-5-7-15/h3-13H,1-2H3,(H,21,24)(H,22,23)/b17-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.087 kcal/mol

Physical Properties
Molecular Weight: 342.826 g/mol	logS: -5.43156	SlogP: 3.6355	Reactive groups: 0

Topological Properties
Globularity: 0.0542133	Sterimol/B1: 2.40655	Sterimol/B2: 3.3954	Sterimol/B3: 3.70073
Sterimol/B4: 8.15217	Sterimol/L: 17.7015

Surface and Volume Properties
Accessible surface: 585.821	Positive charged surface: 305.71	Negative charged surface: 280.111	Volume: 326.5
Hydrophobic surface: 494.404	Hydrophilic surface: 91.417

Pharmacophoric Properties
Hydrogen bond donors: 2	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.