NCID-ZINC05208887

MMsINC code: MMs02449353

• Type: Neutral
• Formula: C₃₈H₄₃N₄+
• SMILES: [nH+]1c2c(cccc2)c(NCCCCCCCCCCCCNc2c3c(nc4c2cccc4)cccc3)c2c1cccc2
• InChI: InChI=1/C38H42N4/c1(3-5-7-17-27-39-37-29-19-9-13-23-33(29)41-34-24-14-10-20-30(34)37)2-4-6-8-18-28-40-38-31-21-11-15-25-35(31)42-36-26-16-12-22-32(36)38/h9-16,19-26H,1-8,17-18,27-28H2,(H,39,41)(H,40,42)/p+1

Potential Energy
Epot(MMFF94)=140.537 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 555.79 g/mol
• logS: -11.5166
• SlogP: 9.9335
• Reactive groups: 0

Topological Properties

• Globularity: 0.00792045
• Sterimol/B1: 2.45234
• Sterimol/B2: 2.99961
• Sterimol/B3: 3.40453
• Sterimol/B4: 9.78704
• Sterimol/L: 29.2491

Surface and Volume Properties

• Accessible surface: 1024.33
• Positive charged surface: 693.919
• Negative charged surface: 310.5
• Volume: 594.5
• Hydrophobic surface: 928.771
• Hydrophilic surface: 95.559

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