PUBCHEM-ZINC05633087

MMsINC code: MMs03330345

• Type: Neutral
• Formula: C₂₃H₃₁N₃O₄
• SMILES: OC(=O)C(NC(=O)C(NC(=O)Nc1c2c(ccc1)cccc2)CC(C)C)CC(C)C
• InChI: InChI=1/C23H31N3O4/c1-14(2)12-19(21(27)24-20(22(28)29)13-15(3)4)26-23(30)25-18-11-7-9-16-8-5-6-10-17(16)18/h5-11,14-15,19-20H,12-13H2,1-4H3,(H,24,27)(H,28,29)(H2,25,26,30)/t19-,20-/m1/s1

Potential Energy
Epot(MMFF94)=97.2107 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 413.518 g/mol
• logS: -6.59332
• SlogP: 3.9915
• Reactive groups: 0

Topological Properties

• Globularity: 0.123303
• Sterimol/B1: 2.03937
• Sterimol/B2: 4.55197
• Sterimol/B3: 5.60773
• Sterimol/B4: 9.22986
• Sterimol/L: 18.7898

Surface and Volume Properties

• Accessible surface: 712.858
• Positive charged surface: 443.961
• Negative charged surface: 259.091
• Volume: 410.25
• Hydrophobic surface: 497.238
• Hydrophilic surface: 215.62

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 4
• 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