NCID-ZINC05208892

MMsINC code: MMs02449357

• Type: Neutral
• Formula: C₄₂H₅₁N₄+
• SMILES: [nH+]1c2c(cccc2)c(NCCCCCCCCCCCCCCCCNc2c3c(nc4c2cccc4)cccc3)c2c1cccc2
• InChI: InChI=1/C42H50N4/c1(3-5-7-9-11-21-31-43-41-33-23-13-17-27-37(33)45-38-28-18-14-24-34(38)41)2-4-6-8-10-12-22-32-44-42-35-25-15-19-29-39(35)46-40-30-20-16-26-36(40)42/h13-20,23-30H,1-12,21-22,31-32H2,(H,43,45)(H,44,46)/p+1

Potential Energy
Epot(MMFF94)=139.794 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 611.898 g/mol
• logS: -13.5775
• SlogP: 11.4939
• Reactive groups: 0

Topological Properties

• Globularity: 0.00610252
• Sterimol/B1: 2.45658
• Sterimol/B2: 3.05355
• Sterimol/B3: 3.33835
• Sterimol/B4: 9.78367
• Sterimol/L: 34.2979

Surface and Volume Properties

• Accessible surface: 1151.95
• Positive charged surface: 807.106
• Negative charged surface: 324.049
• Volume: 664.5
• Hydrophobic surface: 1056.94
• Hydrophilic surface: 95.01

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• 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