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PUBCHEM-ZINC02034917

 MMsINC code: MMs02860792
Type: Neutral
Formula: C22H25F3N2O2
SMILES:   FC(F)(F)c1ccccc1NC(=O)N(CC(O)c1ccccc1)C1CCCCC1
InChI:   InChI=1/C22H25F3N2O2/c23-22(24,25)18-13-7-8-14-19(18)26-21(29)27(17-11-5-2-6-12-17)15-20(28)16-9-3-1-4-10-16/h1,3-4,7-10,13-14,17,20,28H,2,5-6,11-12,15H2,(H,26,29)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.448 g/mol  logS: -5.41525  SlogP: 6.0126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0645959  Sterimol/B1: 3.73031  Sterimol/B2: 3.81016  Sterimol/B3: 5.48423
  Sterimol/B4: 7.01691  Sterimol/L: 16.6555 
 
 Surface and Volume Properties
  Accessible surface: 616.134  Positive charged surface: 344.546  Negative charged surface: 271.587  Volume: 370.625
  Hydrophobic surface: 511.197  Hydrophilic surface: 104.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.