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PUBCHEM-ZINC06077052

 MMsINC code: MMs03529626
Type: Neutral
Formula: C25H26N4OS
SMILES:   s1cccc1C=1N=C2C(C=C(C=C2)C(C)C)=C(NN=1)c1ccc(N2CCOCC2)cc1
InChI:   InChI=1/C25H26N4OS/c1-17(2)19-7-10-22-21(16-19)24(27-28-25(26-22)23-4-3-15-31-23)18-5-8-20(9-6-18)29-11-13-30-14-12-29/h3-10,15-17,27H,11-14H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=235.801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.576 g/mol  logS: -7.00851  SlogP: 4.854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0640702  Sterimol/B1: 2.35785  Sterimol/B2: 2.38996  Sterimol/B3: 5
  Sterimol/B4: 11.2837  Sterimol/L: 19.221 
 
 Surface and Volume Properties
  Accessible surface: 713.687  Positive charged surface: 464.078  Negative charged surface: 249.609  Volume: 417.375
  Hydrophobic surface: 596.495  Hydrophilic surface: 117.192
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.