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PUBCHEM-ZINC03761975

 MMsINC code: MMs03073795
Type: Neutral
Formula: C20H22F2N2O2
SMILES:   Fc1cc(F)ccc1C(N1CCC(CC1)C(O)=O)c1ncc(cc1)CC
InChI:   InChI=1/C20H22F2N2O2/c1-2-13-3-6-18(23-12-13)19(16-5-4-15(21)11-17(16)22)24-9-7-14(8-10-24)20(25)26/h3-6,11-12,14,19H,2,7-10H2,1H3,(H,25,26)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.9149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.404 g/mol  logS: -3.48936  SlogP: 3.90367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113426  Sterimol/B1: 3.14631  Sterimol/B2: 3.64577  Sterimol/B3: 3.69523
  Sterimol/B4: 9.84539  Sterimol/L: 15.318 
 
 Surface and Volume Properties
  Accessible surface: 594.414  Positive charged surface: 380.646  Negative charged surface: 213.768  Volume: 334.25
  Hydrophobic surface: 480.974  Hydrophilic surface: 113.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.