CHEMSTAR-ZINC03143501

MMsINC code: MMs01083924

• Type: Neutral
• Formula: C₃₂H₂₄N₈+2
• SMILES: [nH+]1c2cc(ccc2[nH]c1-c1ccc(\N=C\c2ncccc2)cc1)-c1[nH+]c2cc(\N=C\c3ncccc3)ccc2[nH]1
• InChI: InChI=1/C32H22N8/c1-3-15-33-25(5-1)19-35-23-10-7-21(8-11-23)31-37-27-13-9-22(17-29(27)39-31)32-38-28-14-12-24(18-30(28)40-32)36-20-26-6-2-4-16-34-26/h1-20H,(H,37,39)(H,38,40)/p+2/b35-19+,36-20+

Potential Energy
Epot(MMFF94)=127.131 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 520.6 g/mol
• logS: -9.18586
• SlogP: 5.9026
• Reactive groups: 0

Topological Properties

• Globularity: 0.0128093
• Sterimol/B1: 2.43975
• Sterimol/B2: 4.65499
• Sterimol/B3: 4.91022
• Sterimol/B4: 6.1182
• Sterimol/L: 30.7983

Surface and Volume Properties

• Accessible surface: 903.791
• Positive charged surface: 589.33
• Negative charged surface: 314.46
• Volume: 507.25
• Hydrophobic surface: 697.077
• Hydrophilic surface: 206.714

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 4
• 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