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PUBCHEM-ZINC06133188

 MMsINC code: MMs03553499
Type: Neutral
Formula: C22H22FN4O2+
SMILES:   Fc1ccccc1\C=C(/NC(=O)c1ccccc1)\C(=O)NCCC[n+]1cc[nH]c1
InChI:   InChI=1/C22H21FN4O2/c23-19-10-5-4-9-18(19)15-20(26-21(28)17-7-2-1-3-8-17)22(29)25-11-6-13-27-14-12-24-16-27/h1-5,7-10,12,14-16H,6,11,13H2,(H2,25,26,28,29)/p+1/b20-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.442 g/mol  logS: -4.80778  SlogP: 2.6851  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0706316  Sterimol/B1: 3.31585  Sterimol/B2: 3.72441  Sterimol/B3: 4.15192
  Sterimol/B4: 9.06613  Sterimol/L: 18.5904 
 
 Surface and Volume Properties
  Accessible surface: 684.511  Positive charged surface: 460.542  Negative charged surface: 223.969  Volume: 374.25
  Hydrophobic surface: 524.388  Hydrophilic surface: 160.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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.