NCID-ZINC05371817

MMsINC code: MMs02456217

• Type: Neutral
• Formula: C₄₁H₃₈N₄+2
• SMILES: [n+]1(c2c(c3cc(N)c4c(c3c1)cccc4)cccc2)CCCCCCC[n+]1c2c(c3cc(N)c4c(c3c1)cccc4)cccc2
• InChI: InChI=1/C41H36N4/c42-38-24-34-32-18-8-10-20-40(32)44(26-36(34)28-14-4-6-16-30(28)38)22-12-2-1-3-13-23-45-27-37-29-15-5-7-17-31(29)39(43)25-35(37)33-19-9-11-21-41(33)45/h4-11,14-21,24-27,42-43H,1-3,12-13,22-23H2/p+2

Potential Energy
Epot(MMFF94)=233.08 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 586.783 g/mol
• logS: -12.3711
• SlogP: 9.5287
• Reactive groups: 0

Topological Properties

• Globularity: 0.0464548
• Sterimol/B1: 3.42875
• Sterimol/B2: 3.45643
• Sterimol/B3: 4.97096
• Sterimol/B4: 10.563
• Sterimol/L: 24.2623

Surface and Volume Properties

• Accessible surface: 955.331
• Positive charged surface: 569.75
• Negative charged surface: 331.917
• Volume: 600.5
• Hydrophobic surface: 807.299
• Hydrophilic surface: 148.032

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