PUBCHEM-ZINC04762345

MMsINC code: MMs03167709

• Type: Neutral
• Formula: C₂₃H₂₉N₃O₄
• SMILES: O(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCC)C(=O)N
• InChI: InChI=1/C23H29N3O4/c1-2-3-14-19(21(24)27)25-22(28)20(15-17-10-6-4-7-11-17)26-23(29)30-16-18-12-8-5-9-13-18/h4-13,19-20H,2-3,14-16H2,1H3,(H2,24,27)(H,25,28)(H,26,29)/t19-,20-/m1/s1

Potential Energy
Epot(MMFF94)=74.5495 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 411.502 g/mol
• logS: -5.44775
• SlogP: 2.95077
• Reactive groups: 0

Topological Properties

• Globularity: 0.131035
• Sterimol/B1: 1.99069
• Sterimol/B2: 4.78901
• Sterimol/B3: 7.22047
• Sterimol/B4: 8.82042
• Sterimol/L: 18.6798

Surface and Volume Properties

• Accessible surface: 735.933
• Positive charged surface: 468.9
• Negative charged surface: 267.033
• Volume: 407.875
• Hydrophobic surface: 546.824
• Hydrophilic surface: 189.109

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