ENAMINE-ZINC03181727

MMsINC code: MMs01297875

• Type: Neutral
• Formula: C₃₉H₃₂N₄O
• SMILES: O=C/1/C(/CC(C\C\1=C/c1cn(nc1-c1ccccc1)-c1ccccc1)C)=C\c1cn(nc1-c1ccccc1)-c1ccccc1
• InChI: InChI=1/C39H32N4O/c1-28-22-31(24-33-26-42(35-18-10-4-11-19-35)40-37(33)29-14-6-2-7-15-29)39(44)32(23-28)25-34-27-43(36-20-12-5-13-21-36)41-38(34)30-16-8-3-9-17-30/h2-21,24-28H,22-23H2,1H3/b31-24-,32-25+/t28-/m0/s1

Potential Energy
Epot(MMFF94)=180.574 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 572.712 g/mol
• logS: -10.5298
• SlogP: 8.858
• Reactive groups: 1

Topological Properties

• Globularity: 0.0677941
• Sterimol/B1: 2.20963
• Sterimol/B2: 2.50562
• Sterimol/B3: 5.55241
• Sterimol/B4: 12.2343
• Sterimol/L: 21.1739

Surface and Volume Properties

• Accessible surface: 898.031
• Positive charged surface: 466.202
• Negative charged surface: 431.829
• Volume: 576.875
• Hydrophobic surface: 808.581
• Hydrophilic surface: 89.45

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 3
• 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