NCID-ZINC05431531

MMsINC code: MMs02461070

• Type: Neutral
• Formula: C₄₂H₄₄N₄+2
• SMILES: [n+]1(ccc2c(cc3c([nH]c4c3cccc4)c2C)c1C)CCCCCCCC[n+]1ccc2c(cc3c([nH]c4c3cccc4)c2C)c1C
• InChI: InChI=1/C42H42N4/c1-27-31-19-23-45(29(3)35(31)25-37-33-15-9-11-17-39(33)43-41(27)37)21-13-7-5-6-8-14-22-46-24-20-32-28(2)42-38(26-36(32)30(46)4)34-16-10-12-18-40(34)44-42/h9-12,15-20,23-26H,5-8,13-14,21-22H2,1-4H3/p+2

Potential Energy
Epot(MMFF94)=175.356 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 604.842 g/mol
• logS: -11.2163
• SlogP: 10.6443
• Reactive groups: 0

Topological Properties

• Globularity: 0.0174037
• Sterimol/B1: 2.32479
• Sterimol/B2: 3.80603
• Sterimol/B3: 3.96941
• Sterimol/B4: 9.46507
• Sterimol/L: 29.9504

Surface and Volume Properties

• Accessible surface: 1013.63
• Positive charged surface: 645.209
• Negative charged surface: 325.33
• Volume: 628.5
• Hydrophobic surface: 935.462
• Hydrophilic surface: 78.168

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 0
• Basic groups: 4
• 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