NCID-ZINC01714229

MMsINC code: MMs02340510

• Type: Neutral
• Formula: C₃₂H₃₄N₁₀O₂+2
• SMILES: O=C(Nc1ccc(cc1)-c1c[n+](CC)c(nc1N)N)c1ccc(cc1)C(=O)Nc1ccc(cc1)-c1c[n+](CC)c(nc1N)N
• InChI: InChI=1/C32H32N10O2/c1-3-41-17-25(27(33)39-31(41)35)19-9-13-23(14-10-19)37-29(43)21-5-7-22(8-6-21)30(44)38-24-15-11-20(12-16-24)26-18-42(4-2)32(36)40-28(26)34/h5-18H,3-4H2,1-2H3,(H8,33,34,35,36,37,38,39,40,43,44)/p+2

Potential Energy
Epot(MMFF94)=136.726 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 590.692 g/mol
• logS: -9.08652
• SlogP: 3.7916
• Reactive groups: 0

Topological Properties

• Globularity: 0.0143416
• Sterimol/B1: 2.23532
• Sterimol/B2: 3.81712
• Sterimol/B3: 4.92695
• Sterimol/B4: 7.01455
• Sterimol/L: 30.3514

Surface and Volume Properties

• Accessible surface: 962.026
• Positive charged surface: 648.56
• Negative charged surface: 303.47
• Volume: 555.875
• Hydrophobic surface: 547.313
• Hydrophilic surface: 414.713

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