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COMGENEX-ZINC06835185

 MMsINC code: MMs01214055
Type: Neutral
Formula: C20H25F3N2O3
SMILES:   FC(F)(F)c1cc(ccc1)C(=O)N1C(COC12CCCCC2)C(=O)NCCC
InChI:   InChI=1/C20H25F3N2O3/c1-2-11-24-17(26)16-13-28-19(9-4-3-5-10-19)25(16)18(27)14-7-6-8-15(12-14)20(21,22)23/h6-8,12,16H,2-5,9-11,13H2,1H3,(H,24,26)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=292.273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.425 g/mol  logS: -5.0017  SlogP: 4.0445  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101928  Sterimol/B1: 3.29541  Sterimol/B2: 3.83785  Sterimol/B3: 4.35965
  Sterimol/B4: 8.48846  Sterimol/L: 15.2094 
 
 Surface and Volume Properties
  Accessible surface: 589.685  Positive charged surface: 354.481  Negative charged surface: 235.204  Volume: 347.375
  Hydrophobic surface: 423.51  Hydrophilic surface: 166.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.