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PUBCHEM-ZINC03224429

 MMsINC code: MMs03008571
Type: Neutral
Formula: C22H15F6N3O3
SMILES:   FC(F)(F)c1cc(Nc2ncccc2C(OCC(=O)Nc2ccc(cc2)C(F)(F)F)=O)ccc1
InChI:   InChI=1/C22H15F6N3O3/c23-21(24,25)13-6-8-15(9-7-13)30-18(32)12-34-20(33)17-5-2-10-29-19(17)31-16-4-1-3-14(11-16)22(26,27)28/h1-11H,12H2,(H,29,31)(H,30,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.368 g/mol  logS: -6.54958  SlogP: 6.2813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0106094  Sterimol/B1: 2.35083  Sterimol/B2: 3.43548  Sterimol/B3: 5.49481
  Sterimol/B4: 6.07979  Sterimol/L: 21.7454 
 
 Surface and Volume Properties
  Accessible surface: 720.14  Positive charged surface: 321.074  Negative charged surface: 399.066  Volume: 383
  Hydrophobic surface: 418.363  Hydrophilic surface: 301.777
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.