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PUBCHEM-ZINC06021382

 MMsINC code: MMs03496592
Type: Neutral
Formula: C22H24FN3O2
SMILES:   Fc1ccccc1C(=O)Nc1cc(ccc1)/C(=N/NC(=O)C1CCCCC1)/C
InChI:   InChI=1/C22H24FN3O2/c1-15(25-26-21(27)16-8-3-2-4-9-16)17-10-7-11-18(14-17)24-22(28)19-12-5-6-13-20(19)23/h5-7,10-14,16H,2-4,8-9H2,1H3,(H,24,28)(H,26,27)/b25-15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.451 g/mol  logS: -6.1959  SlogP: 4.4985  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0857126  Sterimol/B1: 2.33783  Sterimol/B2: 3.313  Sterimol/B3: 5.96956
  Sterimol/B4: 8.53123  Sterimol/L: 19.6286 
 
 Surface and Volume Properties
  Accessible surface: 672.142  Positive charged surface: 414.207  Negative charged surface: 257.935  Volume: 367.25
  Hydrophobic surface: 585.701  Hydrophilic surface: 86.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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.