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CHEMSTAR-ZINC04156449

 MMsINC code: MMs01109552
Type: Neutral
Formula: C20H18F3N3O2
SMILES:   FC(F)(F)C(=O)Nc1cc(ccc1)/C(=N/NC(=O)C1CC1c1ccccc1)/C
InChI:   InChI=1/C20H18F3N3O2/c1-12(14-8-5-9-15(10-14)24-19(28)20(21,22)23)25-26-18(27)17-11-16(17)13-6-3-2-4-7-13/h2-10,16-17H,11H2,1H3,(H,24,28)(H,26,27)/b25-12-/t16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.377 g/mol  logS: -5.17251  SlogP: 4.2512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0818319  Sterimol/B1: 2.0557  Sterimol/B2: 2.23067  Sterimol/B3: 5.58462
  Sterimol/B4: 7.75877  Sterimol/L: 17.8316 
 
 Surface and Volume Properties
  Accessible surface: 645.367  Positive charged surface: 320.204  Negative charged surface: 325.163  Volume: 344.75
  Hydrophobic surface: 432.554  Hydrophilic surface: 212.813
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.