MMsINC Database Search


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MMsINC code: MMs01284238

Type: Neutral
Formula: C₁₉H₁₅ClN₂O

SMILES:

Clc1ncc(cc1)C(=O)Nc1ccccc1Cc1ccccc1

InChI:

InChI=1/C19H15ClN2O/c20-18-11-10-16(13-21-18)19(23)22-17-9-5-4-8-15(17)12-14-6-2-1-3-7-14/h1-11,13H,12H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5351 kcal/mol

Physical Properties
Molecular Weight: 322.795 g/mol	logS: -4.94521	SlogP: 4.57807	Reactive groups: 0

Topological Properties
Globularity: 0.121375	Sterimol/B1: 2.17018	Sterimol/B2: 2.31938	Sterimol/B3: 4.8309
Sterimol/B4: 9.36885	Sterimol/L: 14.4357

Surface and Volume Properties
Accessible surface: 548.695	Positive charged surface: 263.24	Negative charged surface: 285.454	Volume: 305.625
Hydrophobic surface: 500.944	Hydrophilic surface: 47.751

Pharmacophoric Properties
Hydrogen bond donors: 1	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.