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CHEMBRIDGE-ZINC04837792

 MMsINC code: MMs00796576
Type: Neutral
Formula: C21H20F3N3O3
SMILES:   FC(F)(F)c1cc(NC(=O)CCCc2onc(n2)-c2ccccc2OCC)ccc1
InChI:   InChI=1/C21H20F3N3O3/c1-2-29-17-10-4-3-9-16(17)20-26-19(30-27-20)12-6-11-18(28)25-15-8-5-7-14(13-15)21(22,23)24/h3-5,7-10,13H,2,6,11-12H2,1H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.403 g/mol  logS: -6.73302  SlogP: 5.42697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594247  Sterimol/B1: 1.969  Sterimol/B2: 4.00972  Sterimol/B3: 4.8472
  Sterimol/B4: 8.7578  Sterimol/L: 20.6582 
 
 Surface and Volume Properties
  Accessible surface: 708.938  Positive charged surface: 396.07  Negative charged surface: 312.869  Volume: 369.375
  Hydrophobic surface: 498.814  Hydrophilic surface: 210.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.