IFLAB-ZINC05257734

MMsINC code: MMs02086801

• Type: Neutral
• Formula: C₂₃H₃₁N₃O₄
• SMILES: O(C)c1ccccc1NCCNC(CC(=O)Nc1ccc(cc1)CCCC)C(O)=O
• InChI: InChI=1/C23H31N3O4/c1-3-4-7-17-10-12-18(13-11-17)26-22(27)16-20(23(28)29)25-15-14-24-19-8-5-6-9-21(19)30-2/h5-6,8-13,20,24-25H,3-4,7,14-16H2,1-2H3,(H,26,27)(H,28,29)/t20-/m0/s1

Potential Energy
Epot(MMFF94)=110.538 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 413.518 g/mol
• logS: -4.89243
• SlogP: 3.52127
• Reactive groups: 0

Topological Properties

• Globularity: 0.0542925
• Sterimol/B1: 3.10093
• Sterimol/B2: 3.5006
• Sterimol/B3: 5.59879
• Sterimol/B4: 11.1638
• Sterimol/L: 20.0874

Surface and Volume Properties

• Accessible surface: 776.546
• Positive charged surface: 552.793
• Negative charged surface: 223.752
• Volume: 416.25
• Hydrophobic surface: 600.677
• Hydrophilic surface: 175.869

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• 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