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MMsINC code: MMs00872064

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

o1nc(nc1CCC(=O)Nc1ccc(cc1C)C)-c1ccccc1

InChI:

InChI=1/C19H19N3O2/c1-13-8-9-16(14(2)12-13)20-17(23)10-11-18-21-19(22-24-18)15-6-4-3-5-7-15/h3-9,12H,10-11H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6864 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -5.7315	SlogP: 3.92471	Reactive groups: 0

Topological Properties
Globularity: 0.0306582	Sterimol/B1: 2.69721	Sterimol/B2: 3.85866	Sterimol/B3: 4.32714
Sterimol/B4: 4.93844	Sterimol/L: 20.3267

Surface and Volume Properties
Accessible surface: 619.212	Positive charged surface: 366.153	Negative charged surface: 253.059	Volume: 315.875
Hydrophobic surface: 537.983	Hydrophilic surface: 81.229

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.