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PUBCHEM-ZINC06268558

 MMsINC code: MMs03649371
Type: Neutral
Formula: C20H21F3N2O2
SMILES:   FC(F)(F)c1cc(ccc1)C(N1CC(CCC1)C(O)=O)c1ncccc1C
InChI:   InChI=1/C20H21F3N2O2/c1-13-5-3-9-24-17(13)18(25-10-4-7-15(12-25)19(26)27)14-6-2-8-16(11-14)20(21,22)23/h2-3,5-6,8-9,11,15,18H,4,7,10,12H2,1H3,(H,26,27)/t15-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.9847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.394 g/mol  logS: -3.44073  SlogP: 4.70182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213171  Sterimol/B1: 2.0266  Sterimol/B2: 3.94617  Sterimol/B3: 6.57151
  Sterimol/B4: 7.8356  Sterimol/L: 15.4485 
 
 Surface and Volume Properties
  Accessible surface: 587.461  Positive charged surface: 327.69  Negative charged surface: 259.771  Volume: 339.625
  Hydrophobic surface: 395.284  Hydrophilic surface: 192.177
 
 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.