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ENAMINE-ZINC06947431

 MMsINC code: MMs01716340
Type: Neutral
Formula: C20H17F2N3O3
SMILES:   Fc1ccc(F)cc1NC(=O)COC(=O)c1c(n(nc1C)-c1ccccc1)C
InChI:   InChI=1/C20H17F2N3O3/c1-12-19(13(2)25(24-12)15-6-4-3-5-7-15)20(27)28-11-18(26)23-17-10-14(21)8-9-16(17)22/h3-10H,11H2,1-2H3,(H,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.37 g/mol  logS: -5.13369  SlogP: 3.56284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0895231  Sterimol/B1: 2.23834  Sterimol/B2: 4.07983  Sterimol/B3: 4.80004
  Sterimol/B4: 7.29796  Sterimol/L: 19.4518 
 
 Surface and Volume Properties
  Accessible surface: 654.208  Positive charged surface: 341.406  Negative charged surface: 312.802  Volume: 342.875
  Hydrophobic surface: 560.287  Hydrophilic surface: 93.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.