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PUBCHEM-ZINC00252982

 MMsINC code: MMs02645767
Type: Neutral
Formula: C20H19FN2O2
SMILES:   Fc1ccc(-n2nc(cc2OC(=O)C(C)(C)C)-c2ccccc2)cc1
InChI:   InChI=1/C20H19FN2O2/c1-20(2,3)19(24)25-18-13-17(14-7-5-4-6-8-14)22-23(18)16-11-9-15(21)10-12-16/h4-13H,1-3H3

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Potential Energy
Epot(MMFF94)=111.778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.382 g/mol  logS: -5.49904  SlogP: 4.6299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0589085  Sterimol/B1: 1.97904  Sterimol/B2: 3.25337  Sterimol/B3: 3.89578
  Sterimol/B4: 11.0555  Sterimol/L: 15.0826 
 
 Surface and Volume Properties
  Accessible surface: 601.079  Positive charged surface: 318.505  Negative charged surface: 282.574  Volume: 326.125
  Hydrophobic surface: 518.458  Hydrophilic surface: 82.621
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.