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IBS-ZINC02298241

 MMsINC code: MMs01826837
Type: Neutral
Formula: C23H19NO2
SMILES:   O1C(=N\C(=C/c2ccc(cc2)C(C)C)\C1=O)c1c2c(ccc1)cccc2
InChI:   InChI=1/C23H19NO2/c1-15(2)17-12-10-16(11-13-17)14-21-23(25)26-22(24-21)20-9-5-7-18-6-3-4-8-19(18)20/h3-15H,1-2H3/b21-14-

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Potential Energy
Epot(MMFF94)=126.567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.41 g/mol  logS: -8.43925  SlogP: 5.3077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0392918  Sterimol/B1: 2.19553  Sterimol/B2: 4.36594  Sterimol/B3: 4.90848
  Sterimol/B4: 8.28114  Sterimol/L: 15.2993 
 
 Surface and Volume Properties
  Accessible surface: 582.973  Positive charged surface: 314.077  Negative charged surface: 257.78  Volume: 342.375
  Hydrophobic surface: 465.31  Hydrophilic surface: 117.663
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.