NCID-ZINC05395955

MMsINC code: MMs02459314

• Type: Neutral
• Formula: C₄₂H₃₈N₂+2
• SMILES: [n+]1(c2c(c3c(c4c(cc3)cccc4)c1)cccc2)CCCCCCCC[n+]1c2c(c3c(c4c(cc3)cccc4)c1)cccc2
• InChI: InChI=1/C42H38N2/c1(3-13-27-43-29-39-33-17-7-5-15-31(33)23-25-35(39)37-19-9-11-21-41(37)43)2-4-14-28-44-30-40-34-18-8-6-16-32(34)24-26-36(40)38-20-10-12-22-42(38)44/h5-12,15-26,29-30H,1-4,13-14,27-28H2/q+2

Potential Energy
Epot(MMFF94)=199.835 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 570.78 g/mol
• logS: -13.4446
• SlogP: 10.7544
• Reactive groups: 0

Topological Properties

• Globularity: 0.0151595
• Sterimol/B1: 2.42132
• Sterimol/B2: 3.31095
• Sterimol/B3: 3.77932
• Sterimol/B4: 10.9144
• Sterimol/L: 25.2027

Surface and Volume Properties

• Accessible surface: 964.494
• Positive charged surface: 550.179
• Negative charged surface: 360.685
• Volume: 598.625
• Hydrophobic surface: 921.319
• Hydrophilic surface: 43.175

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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