CHEMDIV-ZINC00191808

MMsINC code: MMs00837491

• Type: Neutral
• Formula: C₁₉H₂₀N₄O₂
• SMILES: O=C(Nc1ccc(cc1)CCc1[nH]c2c(n1)cc(NC(=O)C)cc2)C
• InChI: InChI=1/C19H20N4O2/c1-12(24)20-15-6-3-14(4-7-15)5-10-19-22-17-9-8-16(21-13(2)25)11-18(17)23-19/h3-4,6-9,11H,5,10H2,1-2H3,(H,20,24)(H,21,25)(H,22,23)

Potential Energy
Epot(MMFF94)=73.6837 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 336.395 g/mol
• logS: -3.9197
• SlogP: 3.26484
• Reactive groups: 0

Topological Properties

• Globularity: 0.0154717
• Sterimol/B1: 2.8747
• Sterimol/B2: 3.45789
• Sterimol/B3: 3.71779
• Sterimol/B4: 4.60248
• Sterimol/L: 22.3575

Surface and Volume Properties

• Accessible surface: 640.554
• Positive charged surface: 404.577
• Negative charged surface: 235.977
• Volume: 326.375
• Hydrophobic surface: 494.115
• Hydrophilic surface: 146.439

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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