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ENAMINE-ZINC02649259

 MMsINC code: MMs01274225
Type: Neutral
Formula: C22H14F3N3O4
SMILES:   FC(F)(F)c1c2c(nc(c1)-c1cc3OCOc3cc1)N(Cc1ccccc1)C(=O)NC2=O
InChI:   InChI=1/C22H14F3N3O4/c23-22(24,25)14-9-15(13-6-7-16-17(8-13)32-11-31-16)26-19-18(14)20(29)27-21(30)28(19)10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,27,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.3722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.365 g/mol  logS: -6.05976  SlogP: 4.944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102118  Sterimol/B1: 2.1797  Sterimol/B2: 2.31032  Sterimol/B3: 5.50858
  Sterimol/B4: 10.6969  Sterimol/L: 14.2746 
 
 Surface and Volume Properties
  Accessible surface: 615.93  Positive charged surface: 307.552  Negative charged surface: 303.262  Volume: 358.625
  Hydrophobic surface: 356.237  Hydrophilic surface: 259.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.