MMsINC Database Search


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MMsINC code: MMs00139242

Type: Neutral
Formula: C₁₉H₁₇N₃O₂

SMILES:

O(CC)c1ccc(NC(=O)Cn2cc(c3c2cccc3)C#N)cc1

InChI:

InChI=1/C19H17N3O2/c1-2-24-16-9-7-15(8-10-16)21-19(23)13-22-12-14(11-20)17-5-3-4-6-18(17)22/h3-10,12H,2,13H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7042 kcal/mol

Physical Properties
Molecular Weight: 319.364 g/mol	logS: -4.29374	SlogP: 3.81678	Reactive groups: 0

Topological Properties
Globularity: 0.0835572	Sterimol/B1: 2.62089	Sterimol/B2: 4.83935	Sterimol/B3: 5.25815
Sterimol/B4: 5.44807	Sterimol/L: 17.9499

Surface and Volume Properties
Accessible surface: 601.594	Positive charged surface: 358.62	Negative charged surface: 237.343	Volume: 313.25
Hydrophobic surface: 442.728	Hydrophilic surface: 158.866

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.