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COMGENEX-ZINC06870213

 MMsINC code: MMs01218285
Type: Neutral
Formula: C22H24F3N3O2
SMILES:   FC(F)(F)c1cc(ccc1)CN(CC1ON=C(C1)c1ccccc1)C(=O)NC(C)C
InChI:   InChI=1/C22H24F3N3O2/c1-15(2)26-21(29)28(13-16-7-6-10-18(11-16)22(23,24)25)14-19-12-20(27-30-19)17-8-4-3-5-9-17/h3-11,15,19H,12-14H2,1-2H3,(H,26,29)/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=66.5372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.447 g/mol  logS: -5.33477  SlogP: 5.3965  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0643817  Sterimol/B1: 2.44815  Sterimol/B2: 3.60991  Sterimol/B3: 3.72638
  Sterimol/B4: 10.436  Sterimol/L: 18.9892 
 
 Surface and Volume Properties
  Accessible surface: 688.173  Positive charged surface: 364.285  Negative charged surface: 323.888  Volume: 386.875
  Hydrophobic surface: 481.27  Hydrophilic surface: 206.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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
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Ions/Tautomers related molecules: no related molecules available.