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ASINEX-ZINC00884021

 MMsINC code: MMs00207259
Type: Neutral
Formula: C23H23F3N4O2
SMILES:   FC(F)(F)C1n2ncc(c2NC(C1)c1cc(OC)ccc1)C(=O)Nc1ccc(cc1)CC
InChI:   InChI=1/C23H23F3N4O2/c1-3-14-7-9-16(10-8-14)28-22(31)18-13-27-30-20(23(24,25)26)12-19(29-21(18)30)15-5-4-6-17(11-15)32-2/h4-11,13,19-20,29H,3,12H2,1-2H3,(H,28,31)/t19-,20-/m1/s1

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Potential Energy
Epot(MMFF94)=161.08 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.457 g/mol  logS: -6.03366  SlogP: 5.97757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107752  Sterimol/B1: 2.99994  Sterimol/B2: 5.23793  Sterimol/B3: 5.85784
  Sterimol/B4: 6.91167  Sterimol/L: 17.3326 
 
 Surface and Volume Properties
  Accessible surface: 688.074  Positive charged surface: 411.414  Negative charged surface: 276.66  Volume: 394.875
  Hydrophobic surface: 505.781  Hydrophilic surface: 182.293
 
 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.