NCID-ZINC01714230

MMsINC code: MMs02340511

• Type: Neutral
• Formula: C₃₂H₃₄N₁₀O₂+2
• SMILES: O=C(Nc1ccc(Nc2nc([n+](cc2)CC)N)cc1)c1ccc(cc1)C(=O)Nc1ccc(Nc2nc([n+](cc2)CC)N)cc1
• InChI: InChI=1/C32H32N10O2/c1-3-41-19-17-27(39-31(41)33)35-23-9-13-25(14-10-23)37-29(43)21-5-7-22(8-6-21)30(44)38-26-15-11-24(12-16-26)36-28-18-20-42(4-2)32(34)40-28/h5-20H,3-4H2,1-2H3,(H6,33,34,35,36,37,38,39,40,43,44)/p+2

Potential Energy
Epot(MMFF94)=141.029 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 590.692 g/mol
• logS: -8.03264
• SlogP: 4.7804
• Reactive groups: 0

Topological Properties

• Globularity: 0.0172909
• Sterimol/B1: 2.69647
• Sterimol/B2: 3.73973
• Sterimol/B3: 4.3205
• Sterimol/B4: 6.7997
• Sterimol/L: 30.2768

Surface and Volume Properties

• Accessible surface: 968.442
• Positive charged surface: 656.512
• Negative charged surface: 311.93
• Volume: 561.25
• Hydrophobic surface: 637.279
• Hydrophilic surface: 331.163

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 6
• 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