NCID-ZINC04822032

MMsINC code: MMs02409512

• Type: Neutral
• Formula: C₃₃H₂₆N₈O₅
• SMILES: Oc1ccc(N=Nc2ccc(cc2)-c2ccc(N=Nc3cc(C)c(N)c(N=Nc4cc(ccc4)C(O)=O)c3N)cc2)cc1C(O)=O
• InChI: InChI=1/C33H26N8O5/c1-18-15-27(30(35)31(29(18)34)41-39-24-4-2-3-21(16-24)32(43)44)40-37-23-11-7-20(8-12-23)19-5-9-22(10-6-19)36-38-25-13-14-28(42)26(17-25)33(45)46/h2-17,42H,34-35H2,1H3,(H,43,44)(H,45,46)/b38-36+,40-37+,41-39+

Potential Energy
Epot(MMFF94)=213.63 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 614.622 g/mol
• logS: -8.66874
• SlogP: 9.17462
• Reactive groups: 0

Topological Properties

• Globularity: 0.00597076
• Sterimol/B1: 2.01455
• Sterimol/B2: 3.36398
• Sterimol/B3: 3.6955
• Sterimol/B4: 12.7923
• Sterimol/L: 29.1141

Surface and Volume Properties

• Accessible surface: 977.539
• Positive charged surface: 536.783
• Negative charged surface: 430.135
• Volume: 556.625
• Hydrophobic surface: 671.722
• Hydrophilic surface: 305.817

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 11
• 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: 3
• Oprea's lead like rule: 0