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MMsINC code: MMs01525195

Type: Neutral
Formula: C₁₈H₁₅ClN₂O₂

SMILES:

Clc1cc(NC(=O)\C(=C\c2ccccc2OCC)\C#N)ccc1

InChI:

InChI=1/C18H15ClN2O2/c1-2-23-17-9-4-3-6-13(17)10-14(12-20)18(22)21-16-8-5-7-15(19)11-16/h3-11H,2H2,1H3,(H,21,22)/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5067 kcal/mol

Physical Properties
Molecular Weight: 326.783 g/mol	logS: -5.35953	SlogP: 4.28438	Reactive groups: 0

Topological Properties
Globularity: 0.0517053	Sterimol/B1: 2.02506	Sterimol/B2: 3.07382	Sterimol/B3: 5.07067
Sterimol/B4: 8.83761	Sterimol/L: 15.9753

Surface and Volume Properties
Accessible surface: 587.454	Positive charged surface: 306.605	Negative charged surface: 280.849	Volume: 309.625
Hydrophobic surface: 468.431	Hydrophilic surface: 119.023

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.