MMsINC Database Search


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MMsINC code: MMs03668430

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₂

SMILES:

Clc1ccc(OC(C(=O)Nc2ccccc2C#N)(C)C)cc1

InChI:

InChI=1/C17H15ClN2O2/c1-17(2,22-14-9-7-13(18)8-10-14)16(21)20-15-6-4-3-5-12(15)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)=134.349 kcal/mol

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

Topological Properties
Globularity: 0.086728	Sterimol/B1: 1.98411	Sterimol/B2: 3.46568	Sterimol/B3: 4.64451
Sterimol/B4: 7.67291	Sterimol/L: 14.003

Surface and Volume Properties
Accessible surface: 538.681	Positive charged surface: 256.935	Negative charged surface: 281.746	Volume: 290
Hydrophobic surface: 411.345	Hydrophilic surface: 127.336

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.