NCID-ZINC05439260

MMsINC code: MMs02462758

• Type: Neutral
• Formula: C₃₂H₂₈N₆O₄
• SMILES: O=[N+]([O-])c1cc2nc3c(cccc3)c(NCCCCCCNc3c4c(nc5c3cccc5)cc([N+](=O)[O-])cc4)c2cc1
• InChI: InChI=1/C32H28N6O4/c39-37(40)21-13-15-25-29(19-21)35-27-11-5-3-9-23(27)31(25)33-17-7-1-2-8-18-34-32-24-10-4-6-12-28(24)36-30-20-22(38(41)42)14-16-26(30)32/h3-6,9-16,19-20H,1-2,7-8,17-18H2,(H,33,35)(H,34,36)

Potential Energy
Epot(MMFF94)=247.408 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 560.614 g/mol
• logS: -10.0301
• SlogP: 7.9902
• Reactive groups: 0

Topological Properties

• Globularity: 0.0165758
• Sterimol/B1: 2.56001
• Sterimol/B2: 2.68085
• Sterimol/B3: 3.74206
• Sterimol/B4: 11.2261
• Sterimol/L: 22.6372

Surface and Volume Properties

• Accessible surface: 891.039
• Positive charged surface: 460.347
• Negative charged surface: 413.031
• Volume: 519.875
• Hydrophobic surface: 639.756
• Hydrophilic surface: 251.283

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• 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: 2
• Oprea's lead like rule: 0