NCID-ZINC05822607

MMsINC code: MMs02502542

• Type: Neutral
• Formula: C₄₄H₅₂N₄+2
• SMILES: [n+]1(c2c(cccc2)c(NCc2ccccc2)cc1C)CCCCCCCCCC[n+]1c2c(cccc2)c(NCc2ccccc2)cc1C
• InChI: InChI=1/C44H50N4/c1-35-31-41(45-33-37-21-11-9-12-22-37)39-25-15-17-27-43(39)47(35)29-19-7-5-3-4-6-8-20-30-48-36(2)32-42(40-26-16-18-28-44(40)48)46-34-38-23-13-10-14-24-38/h9-18,21-28,31-32H,3-8,19-20,29-30,33-34H2,1-2H3/p+2

Potential Energy
Epot(MMFF94)=200.426 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 636.928 g/mol
• logS: -10.719
• SlogP: 11.2956
• Reactive groups: 0

Topological Properties

• Globularity: 0.0241374
• Sterimol/B1: 2.43339
• Sterimol/B2: 3.64793
• Sterimol/B3: 6.5277
• Sterimol/B4: 8.39879
• Sterimol/L: 35.4074

Surface and Volume Properties

• Accessible surface: 1134
• Positive charged surface: 737.086
• Negative charged surface: 385.886
• Volume: 682.5
• Hydrophobic surface: 1081.09
• Hydrophilic surface: 52.91

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