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COMGENEX-ZINC06724407

 MMsINC code: MMs01195035
Type: Neutral
Formula: C22H23F3N2O2
SMILES:   FC(F)(F)c1cc(ccc1)C(CC(=O)NCCOC)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C22H23F3N2O2/c1-27-14-19(17-8-3-4-9-20(17)27)18(13-21(28)26-10-11-29-2)15-6-5-7-16(12-15)22(23,24)25/h3-9,12,14,18H,10-11,13H2,1-2H3,(H,26,28)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.48 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.432 g/mol  logS: -4.49996  SlogP: 5.1524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189527  Sterimol/B1: 2.29432  Sterimol/B2: 3.54161  Sterimol/B3: 7.80944
  Sterimol/B4: 9.56531  Sterimol/L: 16.4947 
 
 Surface and Volume Properties
  Accessible surface: 682.98  Positive charged surface: 428.741  Negative charged surface: 249.464  Volume: 373.75
  Hydrophobic surface: 535.035  Hydrophilic surface: 147.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.