NCID-ZINC05208898

MMsINC code: MMs02449362

• Type: Neutral
• Formula: C₃₆H₄₃N₆+3
• SMILES: [nH+]1c2c(cccc2)c(NCCC[NH2+]CCCC[NH2+]CCCNc2c3c(nc4c2cccc4)cccc3)c2c1cccc2
• InChI: InChI=1/C36H40N6/c1-5-17-31-27(13-1)35(28-14-2-6-18-32(28)41-31)39-25-11-23-37-21-9-10-22-38-24-12-26-40-36-29-15-3-7-19-33(29)42-34-20-8-4-16-30(34)36/h1-8,13-20,37-38H,9-12,21-26H2,(H,39,41)(H,40,42)/p+3

Potential Energy
Epot(MMFF94)=158.869 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 559.782 g/mol
• logS: -7.91037
• SlogP: 4.7197
• Reactive groups: 0

Topological Properties

• Globularity: 0.00686723
• Sterimol/B1: 2.45376
• Sterimol/B2: 2.83709
• Sterimol/B3: 3.33535
• Sterimol/B4: 9.79262
• Sterimol/L: 29.3288

Surface and Volume Properties

• Accessible surface: 1013.74
• Positive charged surface: 707.945
• Negative charged surface: 286.854
• Volume: 590
• Hydrophobic surface: 855.411
• Hydrophilic surface: 158.329

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 4
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0