MMsINC Database Search


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MMsINC code: MMs00563214

Type: Neutral
Formula: C₁₉H₁₆ClN₃O₂

SMILES:

Clc1ccc(OCCNC(=O)Cn2cc(c3c2cccc3)C#N)cc1

InChI:

InChI=1/C19H16ClN3O2/c20-15-5-7-16(8-6-15)25-10-9-22-19(24)13-23-12-14(11-21)17-3-1-2-4-18(17)23/h1-8,12H,9-10,13H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5224 kcal/mol

Physical Properties
Molecular Weight: 353.809 g/mol	logS: -4.6713	SlogP: 3.62798	Reactive groups: 0

Topological Properties
Globularity: 0.0357256	Sterimol/B1: 2.91035	Sterimol/B2: 2.91963	Sterimol/B3: 3.89164
Sterimol/B4: 7.12607	Sterimol/L: 19.9712

Surface and Volume Properties
Accessible surface: 638.753	Positive charged surface: 337.027	Negative charged surface: 295.883	Volume: 328
Hydrophobic surface: 504.012	Hydrophilic surface: 134.741

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.