PUBCHEM-ZINC06445286

MMsINC code: MMs03736416

• Type: Neutral
• Formula: C₄₀H₂₆N₈
• SMILES: [nH]1c=2ccc1=C(C1=N\C(\C=C1)=C(\c1[nH]c(cc1)\C(=C/1\N=C(C=C\1)C=2c1cccnc1)\c1cccnc1)/c1cccnc1)c1cccnc1
• InChI: InChI=1/C40H26N8/c1-5-25(21-41-17-1)37-29-9-11-31(45-29)38(26-6-2-18-42-22-26)33-13-15-35(47-33)40(28-8-4-20-44-24-28)36-16-14-34(48-36)39(27-7-3-19-43-23-27)32-12-10-30(37)46-32/h1-24,45,48H/b37-29-,37-30-,38-31-,38-33-,39-32-,39-34-,40-35-,40-36-

Potential Energy
Epot(MMFF94)=234.951 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 618.704 g/mol
• logS: -6.60794
• SlogP: 5.20958
• Reactive groups: 0

Topological Properties

• Globularity: 0.0535233
• Sterimol/B1: 2.83884
• Sterimol/B2: 3.15371
• Sterimol/B3: 4.4408
• Sterimol/B4: 12.2976
• Sterimol/L: 15.2882

Surface and Volume Properties

• Accessible surface: 884.929
• Positive charged surface: 575.952
• Negative charged surface: 308.978
• Volume: 590.125
• Hydrophobic surface: 797.801
• Hydrophilic surface: 87.128

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• 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