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ENAMINE-ZINC03457619

 MMsINC code: MMs01455029
Type: Neutral
Formula: C19H20F3N3O3
SMILES:   FC(F)(F)c1cc(Nc2ncccc2C(OCC(=O)NC(CC)C)=O)ccc1
InChI:   InChI=1/C19H20F3N3O3/c1-3-12(2)24-16(26)11-28-18(27)15-8-5-9-23-17(15)25-14-7-4-6-13(10-14)19(20,21)22/h4-10,12H,3,11H2,1-2H3,(H,23,25)(H,24,26)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.6097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.381 g/mol  logS: -4.52536  SlogP: 4.227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442343  Sterimol/B1: 1.98926  Sterimol/B2: 4.52649  Sterimol/B3: 5.69862
  Sterimol/B4: 7.46982  Sterimol/L: 19.0486 
 
 Surface and Volume Properties
  Accessible surface: 668.326  Positive charged surface: 378.438  Negative charged surface: 289.888  Volume: 351.125
  Hydrophobic surface: 438.224  Hydrophilic surface: 230.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.