PUBCHEM-ZINC04764770

MMsINC code: MMs03168222

• Type: Neutral
• Formula: C₂₃H₂₉N₃O₄
• SMILES: O(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(C(CC)C)C(=O)N
• InChI: InChI=1/C23H29N3O4/c1-3-16(2)20(21(24)27)26-22(28)19(14-17-10-6-4-7-11-17)25-23(29)30-15-18-12-8-5-9-13-18/h4-13,16,19-20H,3,14-15H2,1-2H3,(H2,24,27)(H,25,29)(H,26,28)/t16-,19+,20+/m0/s1

Potential Energy
Epot(MMFF94)=84.9089 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 411.502 g/mol
• logS: -5.1343
• SlogP: 2.80667
• Reactive groups: 0

Topological Properties

• Globularity: 0.0968401
• Sterimol/B1: 2.55657
• Sterimol/B2: 4.63993
• Sterimol/B3: 7.16285
• Sterimol/B4: 7.36768
• Sterimol/L: 18.5241

Surface and Volume Properties

• Accessible surface: 712.845
• Positive charged surface: 441.683
• Negative charged surface: 271.163
• Volume: 405.75
• Hydrophobic surface: 516.147
• Hydrophilic surface: 196.698

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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