NCID-ZINC04774542

MMsINC code: MMs02403843

• Type: Neutral
• Formula: C₄₂H₄₀N₄+2
• SMILES: [n+]1(c2c(c3cc(N)c4c(c3c1)cccc4)cccc2)CCCCCCCC[n+]1c2c(c3cc(N)c4c(c3c1)cccc4)cccc2
• InChI: InChI=1/C42H38N4/c43-39-25-35-33-19-9-11-21-41(33)45(27-37(35)29-15-5-7-17-31(29)39)23-13-3-1-2-4-14-24-46-28-38-30-16-6-8-18-32(30)40(44)26-36(38)34-20-10-12-22-42(34)46/h5-12,15-22,25-28,43-44H,1-4,13-14,23-24H2/p+2

Potential Energy
Epot(MMFF94)=232.122 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 600.81 g/mol
• logS: -12.8863
• SlogP: 9.9188
• Reactive groups: 0

Topological Properties

• Globularity: 0.0151264
• Sterimol/B1: 2.42633
• Sterimol/B2: 3.54834
• Sterimol/B3: 3.67086
• Sterimol/B4: 10.9393
• Sterimol/L: 26.6343

Surface and Volume Properties

• Accessible surface: 989.136
• Positive charged surface: 595.446
• Negative charged surface: 340.06
• Volume: 615.75
• Hydrophobic surface: 841.376
• Hydrophilic surface: 147.76

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