MMsINC Database Search


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MMsINC code: MMs01525138

Type: Neutral
Formula: C₁₉H₁₇ClN₂O₂

SMILES:

Clc1ccccc1NC(=O)\C(=C/c1ccc(OCCC)cc1)\C#N

InChI:

InChI=1/C19H17ClN2O2/c1-2-11-24-16-9-7-14(8-10-16)12-15(13-21)19(23)22-18-6-4-3-5-17(18)20/h3-10,12H,2,11H2,1H3,(H,22,23)/b15-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9002 kcal/mol

Physical Properties
Molecular Weight: 340.81 g/mol	logS: -5.5613	SlogP: 4.67448	Reactive groups: 0

Topological Properties
Globularity: 0.0817874	Sterimol/B1: 3.22094	Sterimol/B2: 3.90986	Sterimol/B3: 4.54983
Sterimol/B4: 8.07472	Sterimol/L: 15.4684

Surface and Volume Properties
Accessible surface: 611.752	Positive charged surface: 336.355	Negative charged surface: 275.396	Volume: 323.375
Hydrophobic surface: 502.267	Hydrophilic surface: 109.485

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.