MAYBRIDGE-ZINC04336257

MMsINC code: MMs02168543

• Type: Neutral
• Formula: C₁₉H₂₅N₃O₃
• SMILES: O(C(=O)C(NC(=O)CN1CCCCC1)Cc1c2c([nH]c1)cccc2)C
• InChI: InChI=1/C19H25N3O3/c1-25-19(24)17(21-18(23)13-22-9-5-2-6-10-22)11-14-12-20-16-8-4-3-7-15(14)16/h3-4,7-8,12,17,20H,2,5-6,9-11,13H2,1H3,(H,21,23)/t17-/m0/s1

Potential Energy
Epot(MMFF94)=77.4378 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 343.427 g/mol
• logS: -2.94259
• SlogP: 1.85407
• Reactive groups: 0

Topological Properties

• Globularity: 0.113725
• Sterimol/B1: 2.22175
• Sterimol/B2: 3.64386
• Sterimol/B3: 4.32898
• Sterimol/B4: 12.0182
• Sterimol/L: 14.0135

Surface and Volume Properties

• Accessible surface: 614.691
• Positive charged surface: 455.665
• Negative charged surface: 156.481
• Volume: 341
• Hydrophobic surface: 514.953
• Hydrophilic surface: 99.738

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1