COMGENEX-ZINC06710824

MMsINC code: MMs01191101

• Type: Ionized
• Formula: C₁₉H₂₄N₃O₄-
• SMILES: O(CC(=O)NC(C(C)C)c1nc2cc(ccc2n1CC1CC1)C(=O)[O-])C
• InChI: InChI=1/C19H25N3O4/c1-11(2)17(21-16(23)10-26-3)18-20-14-8-13(19(24)25)6-7-15(14)22(18)9-12-4-5-12/h6-8,11-12,17H,4-5,9-10H2,1-3H3,(H,21,23)(H,24,25)/p-1/t17-/m0/s1

Potential Energy
Epot(MMFF94)=60.8826 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 358.418 g/mol
• logS: -3.40849
• SlogP: 1.6314
• Reactive groups: 0

Topological Properties

• Globularity: 0.276871
• Sterimol/B1: 2.55958
• Sterimol/B2: 4.65233
• Sterimol/B3: 7.21104
• Sterimol/B4: 7.85013
• Sterimol/L: 16.5385

Surface and Volume Properties

• Accessible surface: 634.485
• Positive charged surface: 403.046
• Negative charged surface: 231.439
• Volume: 352.625
• Hydrophobic surface: 411.722
• Hydrophilic surface: 222.763

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 2
• 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