PUBCHEM-ZINC05633049

MMsINC code: MMs03330314

• 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)=97.8653 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: 0.090606
• Sterimol/B1: 2.15167
• Sterimol/B2: 2.9214
• Sterimol/B3: 5.81618
• Sterimol/B4: 8.26027
• Sterimol/L: 19.2455

Surface and Volume Properties

• Accessible surface: 705.985
• Positive charged surface: 431.145
• Negative charged surface: 264.851
• Volume: 407
• Hydrophobic surface: 482.375
• Hydrophilic surface: 223.61

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