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COMGENEX-ZINC06801196

 MMsINC code: MMs01210529
Type: Neutral
Formula: C22H23FN4OS
SMILES:   s1cccc1C(=O)N1CCN(CC1)c1nc(nc(C)c1Cc1ccc(F)cc1)C
InChI:   InChI=1/C22H23FN4OS/c1-15-19(14-17-5-7-18(23)8-6-17)21(25-16(2)24-15)26-9-11-27(12-10-26)22(28)20-4-3-13-29-20/h3-8,13H,9-12,14H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.517 g/mol  logS: -4.71999  SlogP: 3.84721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153856  Sterimol/B1: 4.26995  Sterimol/B2: 4.47982  Sterimol/B3: 5.50409
  Sterimol/B4: 7.57303  Sterimol/L: 15.8474 
 
 Surface and Volume Properties
  Accessible surface: 648.572  Positive charged surface: 379.8  Negative charged surface: 268.772  Volume: 383
  Hydrophobic surface: 582.737  Hydrophilic surface: 65.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.