NCID-ZINC05439263

MMsINC code: MMs02462759

• Type: Neutral
• Formula: C₃₄H₃₂N₆O₄
• SMILES: O=[N+]([O-])c1cc2nc3c(cccc3)c(NCCCCCCCCNc3c4c(nc5c3cccc5)cc([N+](=O)[O-])cc4)c2cc1
• InChI: InChI=1/C34H32N6O4/c41-39(42)23-15-17-27-31(21-23)37-29-13-7-5-11-25(29)33(27)35-19-9-3-1-2-4-10-20-36-34-26-12-6-8-14-30(26)38-32-22-24(40(43)44)16-18-28(32)34/h5-8,11-18,21-22H,1-4,9-10,19-20H2,(H,35,37)(H,36,38)

Potential Energy
Epot(MMFF94)=247.447 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 588.668 g/mol
• logS: -11.0606
• SlogP: 8.7704
• Reactive groups: 0

Topological Properties

• Globularity: 0.0145232
• Sterimol/B1: 2.56009
• Sterimol/B2: 2.74574
• Sterimol/B3: 3.7767
• Sterimol/B4: 11.2154
• Sterimol/L: 25.0135

Surface and Volume Properties

• Accessible surface: 953.804
• Positive charged surface: 515.975
• Negative charged surface: 419.894
• Volume: 553.5
• Hydrophobic surface: 702.521
• 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