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ASINEX-ZINC05000925

 MMsINC code: MMs00430052
Type: Neutral
Formula: C21H23F3N2O2
SMILES:   FC(F)(F)c1cc(ccc1)CN1C=CC=C(NC(=O)CCC2CCCC2)C1=O
InChI:   InChI=1/C21H23F3N2O2/c22-21(23,24)17-8-3-7-16(13-17)14-26-12-4-9-18(20(26)28)25-19(27)11-10-15-5-1-2-6-15/h3-4,7-9,12-13,15H,1-2,5-6,10-11,14H2,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.421 g/mol  logS: -6.33011  SlogP: 5.1097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613443  Sterimol/B1: 2.6075  Sterimol/B2: 3.58936  Sterimol/B3: 4.4249
  Sterimol/B4: 8.25136  Sterimol/L: 17.9505 
 
 Surface and Volume Properties
  Accessible surface: 657.356  Positive charged surface: 390.439  Negative charged surface: 266.917  Volume: 361.375
  Hydrophobic surface: 486.424  Hydrophilic surface: 170.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.