NCID-ZINC05939650

MMsINC code: MMs02512061

• Type: Neutral
• Formula: C₃₃H₃₂N₈O₅
• SMILES: O=C(Nc1cc2cc([nH]c2cc1)C(=O)NCCN(CC)CC)c1[nH]c2c(c1)cc(NC(=O)c1[nH]c3c(c1)cc([N+](=O)[O-])cc3)cc2
• InChI: InChI=1/C33H32N8O5/c1-3-40(4-2)12-11-34-31(42)28-16-19-13-22(5-8-25(19)37-28)35-32(43)29-17-20-14-23(6-9-26(20)38-29)36-33(44)30-18-21-15-24(41(45)46)7-10-27(21)39-30/h5-10,13-18,37-39H,3-4,11-12H2,1-2H3,(H,34,42)(H,35,43)(H,36,44)

Potential Energy
Epot(MMFF94)=121.92 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 620.67 g/mol
• logS: -8.14199
• SlogP: 5.6149
• Reactive groups: 0

Topological Properties

• Globularity: 0.0108127
• Sterimol/B1: 2.0092
• Sterimol/B2: 2.96694
• Sterimol/B3: 5.61007
• Sterimol/B4: 6.31054
• Sterimol/L: 35.0608

Surface and Volume Properties

• Accessible surface: 1011.49
• Positive charged surface: 558.76
• Negative charged surface: 435.917
• Volume: 569
• Hydrophobic surface: 682.049
• Hydrophilic surface: 329.441

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 4
• Oprea's lead like rule: 0