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PUBCHEM-ZINC06225561

 MMsINC code: MMs03620576
Type: Neutral
Formula: C20H22F2N2O2
SMILES:   Fc1cc(F)ccc1C(N1CC(CCC1)C(O)=O)c1ncc(cc1)CC
InChI:   InChI=1/C20H22F2N2O2/c1-2-13-5-8-18(23-11-13)19(16-7-6-15(21)10-17(16)22)24-9-3-4-14(12-24)20(25)26/h5-8,10-11,14,19H,2-4,9,12H2,1H3,(H,25,26)/t14-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.4709 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: 0.131017  Sterimol/B1: 3.58595  Sterimol/B2: 3.79496  Sterimol/B3: 6.26754
  Sterimol/B4: 8.29491  Sterimol/L: 14.1187 
 
 Surface and Volume Properties
  Accessible surface: 600.916  Positive charged surface: 378.689  Negative charged surface: 222.227  Volume: 336.25
  Hydrophobic surface: 483.39  Hydrophilic surface: 117.526
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.