NCID-ZINC04991128

MMsINC code: MMs02425002

• Type: Neutral
• Formula: C₃₄H₃₆N₁₀O₂+2
• SMILES: O=C(Nc1ccc(cc1)-c1c[n+](CC)c(nc1N)N)c1ccc(cc1)\C=C/C(=O)Nc1ccc(cc1)-c1c[n+](CC)c(nc1N)N
• InChI: InChI=1/C34H34N10O2/c1-3-43-19-27(30(35)41-33(43)37)22-10-14-25(15-11-22)39-29(45)18-7-21-5-8-24(9-6-21)32(46)40-26-16-12-23(13-17-26)28-20-44(4-2)34(38)42-31(28)36/h5-20H,3-4H2,1-2H3,(H8,35,36,37,38,39,40,41,42,45,46)/p+2/b18-7-

Potential Energy
Epot(MMFF94)=158.108 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 616.73 g/mol
• logS: -9.59234
• SlogP: 4.1912
• Reactive groups: 0

Topological Properties

• Globularity: 0.0658852
• Sterimol/B1: 2.32802
• Sterimol/B2: 2.3886
• Sterimol/B3: 7.09098
• Sterimol/B4: 14.4566
• Sterimol/L: 21.0119

Surface and Volume Properties

• Accessible surface: 1006.78
• Positive charged surface: 689.413
• Negative charged surface: 309.356
• Volume: 589.5
• Hydrophobic surface: 601.853
• Hydrophilic surface: 404.927

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