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PUBCHEM-ZINC06225560

 MMsINC code: MMs03620575
Type: Neutral
Formula: C20H22F2N2O2
SMILES:   Fc1cc(F)ccc1C(N1CCCCC1C(O)=O)c1ncc(cc1)CC
InChI:   InChI=1/C20H22F2N2O2/c1-2-13-6-9-17(23-12-13)19(15-8-7-14(21)11-16(15)22)24-10-4-3-5-18(24)20(25)26/h6-9,11-12,18-19H,2-5,10H2,1H3,(H,25,26)/t18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.3032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.404 g/mol  logS: -3.93465  SlogP: 4.04617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.328619  Sterimol/B1: 3.92585  Sterimol/B2: 5.23338  Sterimol/B3: 5.88847
  Sterimol/B4: 6.9378  Sterimol/L: 12.7666 
 
 Surface and Volume Properties
  Accessible surface: 587.24  Positive charged surface: 364.385  Negative charged surface: 222.854  Volume: 335.75
  Hydrophobic surface: 486.657  Hydrophilic surface: 100.583
 
 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.