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ENAMINE-ZINC06561182

 MMsINC code: MMs01674730
Type: Neutral
Formula: C23H19F3N2O2
SMILES:   FC(F)(F)c1ccc(cc1)\C=C\1/c2nc3c(cccc3)c(c2CN(C/1)CC)C(O)=O
InChI:   InChI=1/C23H19F3N2O2/c1-2-28-12-15(11-14-7-9-16(10-8-14)23(24,25)26)21-18(13-28)20(22(29)30)17-5-3-4-6-19(17)27-21/h3-11H,2,12-13H2,1H3,(H,29,30)/b15-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.411 g/mol  logS: -5.75666  SlogP: 5.9058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442101  Sterimol/B1: 2.4579  Sterimol/B2: 2.52754  Sterimol/B3: 4.30894
  Sterimol/B4: 8.9558  Sterimol/L: 17.2793 
 
 Surface and Volume Properties
  Accessible surface: 636.985  Positive charged surface: 317.09  Negative charged surface: 315.237  Volume: 364.875
  Hydrophobic surface: 406.084  Hydrophilic surface: 230.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.