NCID-ZINC05373173

MMsINC code: MMs02456656

• Type: Neutral
• Formula: C₄₄H₄₄N₄+2
• SMILES: [n+]1(c2c(c3cc(N)c4c(c3c1)cccc4)cccc2)CCCCCCCCCC[n+]1c2c(c3cc(N)c4c(c3c1)cccc4)cccc2
• InChI: InChI=1/C44H42N4/c45-41-27-37-35-21-11-13-23-43(35)47(29-39(37)31-17-7-9-19-33(31)41)25-15-5-3-1-2-4-6-16-26-48-30-40-32-18-8-10-20-34(32)42(46)28-38(40)36-22-12-14-24-44(36)48/h7-14,17-24,27-30,45-46H,1-6,15-16,25-26H2/p+2

Potential Energy
Epot(MMFF94)=231.219 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 628.864 g/mol
• logS: -13.9168
• SlogP: 10.699
• Reactive groups: 0

Topological Properties

• Globularity: 0.0142167
• Sterimol/B1: 2.42634
• Sterimol/B2: 3.54811
• Sterimol/B3: 3.8837
• Sterimol/B4: 10.9393
• Sterimol/L: 28.9718

Surface and Volume Properties

• Accessible surface: 1051.08
• Positive charged surface: 650.577
• Negative charged surface: 346.876
• Volume: 649.375
• Hydrophobic surface: 903.04
• Hydrophilic surface: 148.04

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 0
• 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