NCID-ZINC05371820

MMsINC code: MMs02456218

• Type: Neutral
• Formula: C₄₃H₄₂N₄+2
• SMILES: [n+]1(c2c(c3cc(N)c4c(c3c1)cccc4)cccc2)CCCCCCCCC[n+]1c2c(c3cc(N)c4c(c3c1)cccc4)cccc2
• InChI: InChI=1/C43H40N4/c44-40-26-36-34-20-10-12-22-42(34)46(28-38(36)30-16-6-8-18-32(30)40)24-14-4-2-1-3-5-15-25-47-29-39-31-17-7-9-19-33(31)41(45)27-37(39)35-21-11-13-23-43(35)47/h6-13,16-23,26-29,44-45H,1-5,14-15,24-25H2/p+2

Potential Energy
Epot(MMFF94)=231.171 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 614.837 g/mol
• logS: -13.4016
• SlogP: 10.3089
• Reactive groups: 0

Topological Properties

• Globularity: 0.0371517
• Sterimol/B1: 3.20909
• Sterimol/B2: 3.45617
• Sterimol/B3: 4.97154
• Sterimol/B4: 10.6654
• Sterimol/L: 26.7503

Surface and Volume Properties

• Accessible surface: 1016.93
• Positive charged surface: 624.778
• Negative charged surface: 338.49
• Volume: 631.625
• Hydrophobic surface: 869.136
• Hydrophilic surface: 147.794

Pharmacophoric Properties

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