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PUBCHEM-ZINC06268590

 MMsINC code: MMs03649404
Type: Ionized
Formula: C20H22F3N2O2+
SMILES:   FC(F)(F)c1cc(ccc1)C([NH+]1CCCCC1C(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)/p+1/t16-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.7084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.402 g/mol  logS: -3.86163  SlogP: 3.42722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.473869  Sterimol/B1: 2.59398  Sterimol/B2: 3.66949  Sterimol/B3: 7.29439
  Sterimol/B4: 7.88758  Sterimol/L: 12.8773 
 
 Surface and Volume Properties
  Accessible surface: 583.881  Positive charged surface: 332.576  Negative charged surface: 251.305  Volume: 346.75
  Hydrophobic surface: 420.644  Hydrophilic surface: 163.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs03649403
PUBCHEM-ZINC06268590