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CHEMBRIDGE-ZINC04116640

 MMsINC code: MMs00761935
Type: Neutral
Formula: C20H20F3N3O3
SMILES:   FC(F)(F)C1(O)NC(=O)NC(C1C(=O)c1ccccc1)c1ccc(N(C)C)cc1
InChI:   InChI=1/C20H20F3N3O3/c1-26(2)14-10-8-12(9-11-14)16-15(17(27)13-6-4-3-5-7-13)19(29,20(21,22)23)25-18(28)24-16/h3-11,15-16,29H,1-2H3,(H2,24,25,28)/t15-,16+,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.4081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.392 g/mol  logS: -4.24062  SlogP: 3.3719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161648  Sterimol/B1: 3.05014  Sterimol/B2: 5.01386  Sterimol/B3: 5.67319
  Sterimol/B4: 7.20182  Sterimol/L: 14.6314 
 
 Surface and Volume Properties
  Accessible surface: 594.738  Positive charged surface: 361.191  Negative charged surface: 233.548  Volume: 349.625
  Hydrophobic surface: 400.619  Hydrophilic surface: 194.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.