CHEMBLOCK-ZINC04171675

MMsINC code: MMs00545032

• Type: Neutral
• Formula: C₂₆H₂₈N₂O₂
• SMILES: OC=1CC(C\C(=N/CCc2c3cc(ccc3[nH]c2C)C)\C=1C(=O)C)c1ccccc1
• InChI: InChI=1/C26H28N2O2/c1-16-9-10-23-22(13-16)21(17(2)28-23)11-12-27-24-14-20(19-7-5-4-6-8-19)15-25(30)26(24)18(3)29/h4-10,13,20,28,30H,11-12,14-15H2,1-3H3/b27-24+/t20-/m1/s1

Potential Energy
Epot(MMFF94)=97.9007 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 400.522 g/mol
• logS: -5.06805
• SlogP: 5.74691
• Reactive groups: 1

Topological Properties

• Globularity: 0.0792137
• Sterimol/B1: 3.07545
• Sterimol/B2: 4.41514
• Sterimol/B3: 4.45528
• Sterimol/B4: 9.52584
• Sterimol/L: 15.3297

Surface and Volume Properties

• Accessible surface: 670.369
• Positive charged surface: 411.969
• Negative charged surface: 254.034
• Volume: 409
• Hydrophobic surface: 565.844
• Hydrophilic surface: 104.525

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 1