ALFAAESAR-ZINC04689165

MMsINC code: MMs00024956

• Type: Neutral
• Formula: C₄₄H₃₀N₄
• SMILES: [nH]1c2ccc1C(=C1N=C(C=C1)C(=c1[nH]c(cc1)=C(C1=NC(C=C1)=C2c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
• InChI: InChI=1/C44H30N4/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36/h1-28,45,48H/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-

Potential Energy
Epot(MMFF94)=223.178 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 614.752 g/mol
• logS: -11.6405
• SlogP: 7.62958
• Reactive groups: 0

Topological Properties

• Globularity: 0.0643927
• Sterimol/B1: 2.30187
• Sterimol/B2: 3.55134
• Sterimol/B3: 3.70223
• Sterimol/B4: 13.9492
• Sterimol/L: 16.217

Surface and Volume Properties

• Accessible surface: 903.874
• Positive charged surface: 497.658
• Negative charged surface: 406.216
• Volume: 613.5
• Hydrophobic surface: 883.067
• Hydrophilic surface: 20.807

Pharmacophoric Properties

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