PUBCHEM-ZINC04760773

MMsINC code: MMs03167174

• Type: Neutral
• Formula: C₂₃H₂₉N₃O₄
• SMILES: O(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)N
• InChI: InChI=1/C23H29N3O4/c1-16(2)13-19(21(24)27)25-22(28)20(14-17-9-5-3-6-10-17)26-23(29)30-15-18-11-7-4-8-12-18/h3-12,16,19-20H,13-15H2,1-2H3,(H2,24,27)(H,25,28)(H,26,29)/t19-,20-/m0/s1

Potential Energy
Epot(MMFF94)=82.9124 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 411.502 g/mol
• logS: -5.44775
• SlogP: 2.80667
• Reactive groups: 0

Topological Properties

• Globularity: 0.10518
• Sterimol/B1: 2.54185
• Sterimol/B2: 5.5142
• Sterimol/B3: 6.63045
• Sterimol/B4: 7.40532
• Sterimol/L: 18.5298

Surface and Volume Properties

• Accessible surface: 718.496
• Positive charged surface: 445.674
• Negative charged surface: 272.822
• Volume: 408.75
• Hydrophobic surface: 514.958
• Hydrophilic surface: 203.538

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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