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CHEMDIV-ZINC06743678

 MMsINC code: MMs01008379
Type: Neutral
Formula: C24H24N4OS
SMILES:   s1cccc1C1=NC(=Nc2cc(ccc2N1)CC)c1ccc(N2CCOCC2)cc1
InChI:   InChI=1/C24H24N4OS/c1-2-17-5-10-20-21(16-17)26-23(27-24(25-20)22-4-3-15-30-22)18-6-8-19(9-7-18)28-11-13-29-14-12-28/h3-10,15-16H,2,11-14H2,1H3,(H,25,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.549 g/mol  logS: -6.89268  SlogP: 5.09767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0192001  Sterimol/B1: 2.09241  Sterimol/B2: 2.51295  Sterimol/B3: 3.98711
  Sterimol/B4: 12.9687  Sterimol/L: 17.1714 
 
 Surface and Volume Properties
  Accessible surface: 699.015  Positive charged surface: 437.713  Negative charged surface: 261.302  Volume: 400.875
  Hydrophobic surface: 617.001  Hydrophilic surface: 82.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.