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COMGENEX-ZINC06833299

MMsINC code: MMs01212590

Type: Neutral
Formula: C20H23F3N2O3
SMILES:   FC(F)(F)c1cc(ccc1)C(=O)N1C(COC12CCCCC2)C(=O)NC1CC1
InChI:   InChI=1/C20H23F3N2O3/c21-20(22,23)14-6-4-5-13(11-14)18(27)25-16(17(26)24-15-7-8-15)12-28-19(25)9-2-1-3-10-19/h4-6,11,15-16H,1-3,7-10,12H2,(H,24,26)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=298.266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.409 g/mol  logS: -5.0251  SlogP: 3.7969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119538  Sterimol/B1: 2.59276  Sterimol/B2: 5.02309  Sterimol/B3: 5.83158
  Sterimol/B4: 6.39692  Sterimol/L: 13.6995 
 
 Surface and Volume Properties
  Accessible surface: 574.177  Positive charged surface: 338.522  Negative charged surface: 235.655  Volume: 339.25
  Hydrophobic surface: 400.37  Hydrophilic surface: 173.807
 
 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.