MMsINC Database Search


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MMsINC code: MMs01957011

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

o1nc(nc1-c1ccccc1C(=O)NC(C)C)-c1cc(ccc1)C

InChI:

InChI=1/C19H19N3O2/c1-12(2)20-18(23)15-9-4-5-10-16(15)19-21-17(22-24-19)14-8-6-7-13(3)11-14/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)=87.5064 kcal/mol

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

Topological Properties
Globularity: 0.0549237	Sterimol/B1: 2.52031	Sterimol/B2: 3.53738	Sterimol/B3: 4.40572
Sterimol/B4: 8.59898	Sterimol/L: 15.8126

Surface and Volume Properties
Accessible surface: 600.109	Positive charged surface: 355.38	Negative charged surface: 244.729	Volume: 318.5
Hydrophobic surface: 497.075	Hydrophilic surface: 103.034

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.