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ASINEX-ZINC00884002

 MMsINC code: MMs00207252
Type: Neutral
Formula: C23H23F3N4O2
SMILES:   FC(F)(F)C1n2ncc(c2NC(C1)c1cc(OC)ccc1)C(=O)Nc1ccccc1CC
InChI:   InChI=1/C23H23F3N4O2/c1-3-14-7-4-5-10-18(14)29-22(31)17-13-27-30-20(23(24,25)26)12-19(28-21(17)30)15-8-6-9-16(11-15)32-2/h4-11,13,19-20,28H,3,12H2,1-2H3,(H,29,31)/t19-,20+/m0/s1

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Potential Energy
Epot(MMFF94)=152.834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.457 g/mol  logS: -5.72021  SlogP: 5.97757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432442  Sterimol/B1: 2.86529  Sterimol/B2: 4.45907  Sterimol/B3: 6.04868
  Sterimol/B4: 6.86544  Sterimol/L: 18.5936 
 
 Surface and Volume Properties
  Accessible surface: 700.01  Positive charged surface: 408.112  Negative charged surface: 291.898  Volume: 396.5
  Hydrophobic surface: 530.468  Hydrophilic surface: 169.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.