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PEAKDALE-ZINC01736915

 MMsINC code: MMs02614217
Type: Neutral
Formula: C23H22N4OS
SMILES:   s1cccc1-c1cc(cnc1)-c1nc(nc(NCCCOC)c1)-c1ccccc1
InChI:   InChI=1/C23H22N4OS/c1-28-11-6-10-25-22-14-20(26-23(27-22)17-7-3-2-4-8-17)18-13-19(16-24-15-18)21-9-5-12-29-21/h2-5,7-9,12-16H,6,10-11H2,1H3,(H,25,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.7371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.522 g/mol  logS: -6.6115  SlogP: 5.3825  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00601487  Sterimol/B1: 2.37461  Sterimol/B2: 2.37588  Sterimol/B3: 4.16306
  Sterimol/B4: 10.3479  Sterimol/L: 20.5837 
 
 Surface and Volume Properties
  Accessible surface: 721.901  Positive charged surface: 453.488  Negative charged surface: 256.485  Volume: 392
  Hydrophobic surface: 634.952  Hydrophilic surface: 86.949
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.