NCID-ZINC01714226

MMsINC code: MMs02340508

• Type: Neutral
• Formula: C₃₀H₃₀N₁₀O₂+2
• SMILES: O=C(Nc1ccc(cc1)-c1c[n+](C)c(nc1N)N)c1ccc(cc1)C(=O)Nc1ccc(cc1)-c1c[n+](C)c(nc1N)N
• InChI: InChI=1/C30H28N10O2/c1-39-15-23(25(31)37-29(39)33)17-7-11-21(12-8-17)35-27(41)19-3-5-20(6-4-19)28(42)36-22-13-9-18(10-14-22)24-16-40(2)30(34)38-26(24)32/h3-16H,1-2H3,(H8,31,32,33,34,35,36,37,38,41,42)/p+2

Potential Energy
Epot(MMFF94)=141.889 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 562.638 g/mol
• logS: -8.4321
• SlogP: 3.0114
• Reactive groups: 0

Topological Properties

• Globularity: 0.0150896
• Sterimol/B1: 2.1916
• Sterimol/B2: 3.38081
• Sterimol/B3: 5.65585
• Sterimol/B4: 6.72529
• Sterimol/L: 30.3934

Surface and Volume Properties

• Accessible surface: 903.072
• Positive charged surface: 635.921
• Negative charged surface: 259.09
• Volume: 525.375
• Hydrophobic surface: 482.691
• Hydrophilic surface: 420.381

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