MMsINC Database Search


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MMsINC code: MMs01955393

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

o1nc(nc1-c1ccccc1C(=O)NC(C)C)-c1ccccc1C

InChI:

InChI=1/C19H19N3O2/c1-12(2)20-18(23)15-10-6-7-11-16(15)19-21-17(22-24-19)14-9-5-4-8-13(14)3/h4-12H,1-3H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.898 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -7.31204	SlogP: 3.85022	Reactive groups: 0

Topological Properties
Globularity: 0.0751732	Sterimol/B1: 2.47633	Sterimol/B2: 3.43363	Sterimol/B3: 5.20128
Sterimol/B4: 8.61156	Sterimol/L: 15.8924

Surface and Volume Properties
Accessible surface: 591.423	Positive charged surface: 356.498	Negative charged surface: 234.924	Volume: 316.125
Hydrophobic surface: 500.026	Hydrophilic surface: 91.397

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.