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PUBCHEM-ZINC05422481

 MMsINC code: MMs03264798
Type: Neutral
Formula: C22H23F3N2O2
SMILES:   FC(F)(F)CC12C=C(n3c4C1N(CCC2)CCc4c1c3cccc1)C(OCC)=O
InChI:   InChI=1/C22H23F3N2O2/c1-2-29-20(28)17-12-21(13-22(23,24)25)9-5-10-26-11-8-15-14-6-3-4-7-16(14)27(17)18(15)19(21)26/h3-4,6-7,12,19H,2,5,8-11,13H2,1H3/t19-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.12 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.432 g/mol  logS: -4.7008  SlogP: 5.20607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167631  Sterimol/B1: 3.63352  Sterimol/B2: 4.35792  Sterimol/B3: 5.02374
  Sterimol/B4: 8.66807  Sterimol/L: 14.2609 
 
 Surface and Volume Properties
  Accessible surface: 594.321  Positive charged surface: 359.588  Negative charged surface: 230.291  Volume: 356.25
  Hydrophobic surface: 450.148  Hydrophilic surface: 144.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03264799
PUBCHEM-ZINC05422481