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PUBCHEM-ZINC06268556

 MMsINC code: MMs03649369
Type: Neutral
Formula: C20H21F3N2O2
SMILES:   FC(F)(F)c1cc(ccc1)C(N1CCCCC1C(O)=O)c1ncccc1C
InChI:   InChI=1/C20H21F3N2O2/c1-13-6-5-10-24-17(13)18(25-11-3-2-9-16(25)19(26)27)14-7-4-8-15(12-14)20(21,22)23/h4-8,10,12,16,18H,2-3,9,11H2,1H3,(H,26,27)/t16-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.394 g/mol  logS: -3.88602  SlogP: 4.84432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.399928  Sterimol/B1: 3.39584  Sterimol/B2: 4.08666  Sterimol/B3: 6.61361
  Sterimol/B4: 7.23473  Sterimol/L: 13.4807 
 
 Surface and Volume Properties
  Accessible surface: 576.205  Positive charged surface: 320.79  Negative charged surface: 255.415  Volume: 334.625
  Hydrophobic surface: 401.538  Hydrophilic surface: 174.667
 
 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.