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PUBCHEM-ZINC03582439

 MMsINC code: MMs03017125
Type: Neutral
Formula: C22H22FN3OS
SMILES:   S=C(Nc1ccc(OCC)cc1)N1CCn2c(ccc2)C1c1ccc(F)cc1
InChI:   InChI=1/C22H22FN3OS/c1-2-27-19-11-9-18(10-12-19)24-22(28)26-15-14-25-13-3-4-20(25)21(26)16-5-7-17(23)8-6-16/h3-13,21H,2,14-15H2,1H3,(H,24,28)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.502 g/mol  logS: -5.62314  SlogP: 5.1898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0625453  Sterimol/B1: 3.67418  Sterimol/B2: 4.30204  Sterimol/B3: 5.6452
  Sterimol/B4: 5.87614  Sterimol/L: 18.1749 
 
 Surface and Volume Properties
  Accessible surface: 665.649  Positive charged surface: 387.868  Negative charged surface: 277.781  Volume: 374.75
  Hydrophobic surface: 560.551  Hydrophilic surface: 105.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.