CHEMSTAR-ZINC04017879

MMsINC code: MMs01088354

• Type: Neutral
• Formula: C₄₈H₃₂N₆O₂
• SMILES: Oc1ccccc1\C=N\c1cc2c(nc(nc2-c2ccccc2)-c2ccc(cc2)-c2nc(c3cc(\N=C\c4ccccc4O)ccc3n2)-c2ccccc2)cc1
• InChI: InChI=1/C48H32N6O2/c55-43-17-9-7-15-35(43)29-49-37-23-25-41-39(27-37)45(31-11-3-1-4-12-31)53-47(51-41)33-19-21-34(22-20-33)48-52-42-26-24-38(50-30-36-16-8-10-18-44(36)56)28-40(42)46(54-48)32-13-5-2-6-14-32/h1-30,55-56H/b49-29+,50-30+

Potential Energy
Epot(MMFF94)=228.256 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 724.824 g/mol
• logS: -16.1712
• SlogP: 11.1534
• Reactive groups: 0

Topological Properties

• Globularity: 0.00976103
• Sterimol/B1: 2.43605
• Sterimol/B2: 3.12059
• Sterimol/B3: 3.64266
• Sterimol/B4: 10.2772
• Sterimol/L: 32.8485

Surface and Volume Properties

• Accessible surface: 1155.85
• Positive charged surface: 632.392
• Negative charged surface: 495.898
• Volume: 699.375
• Hydrophobic surface: 997.961
• Hydrophilic surface: 157.889

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 8
• 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