ENAMINE-ZINC06509853

MMsINC code: MMs01666280

• Type: Ionized
• Formula: C₂₃H₁₇N₂O₂-
• SMILES: O=C([O-])c1c2CC(C\C(\c2nc2c1cccc2)=C\c1ccc(cc1)C#N)C
• InChI: InChI=1/C23H18N2O2/c1-14-10-17(12-15-6-8-16(13-24)9-7-15)22-19(11-14)21(23(26)27)18-4-2-3-5-20(18)25-22/h2-9,12,14H,10-11H2,1H3,(H,26,27)/p-1/b17-12+/t14-/m0/s1

Potential Energy
Epot(MMFF94)=80.2145 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 353.401 g/mol
• logS: -6.06022
• SlogP: 3.59285
• Reactive groups: 0

Topological Properties

• Globularity: 0.0562532
• Sterimol/B1: 2.24386
• Sterimol/B2: 3.49255
• Sterimol/B3: 3.82517
• Sterimol/B4: 9.43357
• Sterimol/L: 18.2035

Surface and Volume Properties

• Accessible surface: 605.926
• Positive charged surface: 324.754
• Negative charged surface: 276.558
• Volume: 343
• Hydrophobic surface: 418.872
• Hydrophilic surface: 187.054

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1