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PUBCHEM-ZINC03779063

 MMsINC code: MMs03075811
Type: Neutral
Formula: C28H23F3N4O2
SMILES:   FC(F)(F)c1cc2nccc(Nc3ccc(cc3)C(=O)N3CCN(CC3)C(=O)c3ccccc3)c2
cc1
InChI:   InChI=1/C28H23F3N4O2/c29-28(30,31)21-8-11-23-24(12-13-32-25(23)18-21)33-22-9-6-20(7-10-22)27(37)35-16-14-34(15-17-35)26(36)19-4-2-1-3-5-19/h1-13,18H,14-17H2,(H,32,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=204.6 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 504.512 g/mol  logS: -6.67375  SlogP: 5.9069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257457  Sterimol/B1: 2.54379  Sterimol/B2: 3.35883  Sterimol/B3: 3.44845
  Sterimol/B4: 9.74363  Sterimol/L: 20.9254 
 
 Surface and Volume Properties
  Accessible surface: 768.919  Positive charged surface: 414.671  Negative charged surface: 348.758  Volume: 446.375
  Hydrophobic surface: 568.645  Hydrophilic surface: 200.274
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.