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ENAMINE-ZINC03206165

 MMsINC code: MMs01306024
Type: Ionized
Formula: C21H24F3N2O2+
SMILES:   FC(F)(F)c1cc(ccc1)C(=O)NC(C([NH+]1CCOCC1)c1ccccc1)C
InChI:   InChI=1/C21H23F3N2O2/c1-15(25-20(27)17-8-5-9-18(14-17)21(22,23)24)19(16-6-3-2-4-7-16)26-10-12-28-13-11-26/h2-9,14-15,19H,10-13H2,1H3,(H,25,27)/p+1/t15-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.429 g/mol  logS: -4.84765  SlogP: 2.8871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.259791  Sterimol/B1: 2.2387  Sterimol/B2: 4.42433  Sterimol/B3: 7.13562
  Sterimol/B4: 7.18373  Sterimol/L: 13.8597 
 
 Surface and Volume Properties
  Accessible surface: 619.902  Positive charged surface: 366.471  Negative charged surface: 253.431  Volume: 364.5
  Hydrophobic surface: 463.299  Hydrophilic surface: 156.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01306023
ENAMINE-ZINC03206165