MMsINC Database Search


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MMsINC code: MMs01615894

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₂

SMILES:

Clc1ccc(OC(C(=O)Nc2cc(ccc2)C#N)(C)C)cc1

InChI:

InChI=1/C17H15ClN2O2/c1-17(2,22-15-8-6-13(18)7-9-15)16(21)20-14-5-3-4-12(10-14)11-19/h3-10H,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.497 kcal/mol

Physical Properties
Molecular Weight: 314.772 g/mol	logS: -5.17133	SlogP: 4.00778	Reactive groups: 0

Topological Properties
Globularity: 0.0855118	Sterimol/B1: 2.0323	Sterimol/B2: 3.52049	Sterimol/B3: 4.59847
Sterimol/B4: 8.1547	Sterimol/L: 13.8306

Surface and Volume Properties
Accessible surface: 547.124	Positive charged surface: 260.798	Negative charged surface: 286.326	Volume: 291.125
Hydrophobic surface: 405.448	Hydrophilic surface: 141.676

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.