NCID-ZINC05521639

MMsINC code: MMs02470554

• Type: Neutral
• Formula: C₂₃H₃₁N₃O₄
• SMILES: O(C(=O)C12CC3(NC(=O)C(NC(=O)CN)Cc4ccccc4)CC(C1)CC(C2)C3)C
• InChI: InChI=1/C23H31N3O4/c1-30-21(29)22-9-16-7-17(10-22)12-23(11-16,14-22)26-20(28)18(25-19(27)13-24)8-15-5-3-2-4-6-15/h2-6,16-18H,7-14,24H2,1H3,(H,25,27)(H,26,28)/t16-,17+,18-,22+,23-/m1/s1

Potential Energy
Epot(MMFF94)=127.767 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 413.518 g/mol
• logS: -3.61887
• SlogP: 1.30077
• Reactive groups: 0

Topological Properties

• Globularity: 0.0593675
• Sterimol/B1: 3.72981
• Sterimol/B2: 3.88443
• Sterimol/B3: 3.95369
• Sterimol/B4: 8.13735
• Sterimol/L: 18.6258

Surface and Volume Properties

• Accessible surface: 686.395
• Positive charged surface: 514.207
• Negative charged surface: 172.188
• Volume: 398
• Hydrophobic surface: 547.851
• Hydrophilic surface: 138.544

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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