MMsINC Database Search


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MMsINC code: MMs01255337

Type: Neutral
Formula: C₁₉H₁₇N₃O₂

SMILES:

O=C(Nc1ccc(NC(=O)C)cc1)c1cc(nc2c1cccc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.845 kcal/mol

Physical Properties
Molecular Weight: 319.364 g/mol	logS: -4.46625	SlogP: 3.75392	Reactive groups: 0

Topological Properties
Globularity: 0.016076	Sterimol/B1: 2.13631	Sterimol/B2: 2.75451	Sterimol/B3: 3.38331
Sterimol/B4: 8.86688	Sterimol/L: 17.9807

Surface and Volume Properties
Accessible surface: 573.856	Positive charged surface: 336.102	Negative charged surface: 232.894	Volume: 305.875
Hydrophobic surface: 477.65	Hydrophilic surface: 96.206

Pharmacophoric Properties
Hydrogen bond donors: 2	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.