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ASINEX-ZINC01339980

 MMsINC code: MMs00239446
Type: Neutral
Formula: C24H28N4OS
SMILES:   S(CC(=O)Nc1ccc(N(C)C)cc1)c1ncc(n1C1CCCC1)-c1ccccc1
InChI:   InChI=1/C24H28N4OS/c1-27(2)20-14-12-19(13-15-20)26-23(29)17-30-24-25-16-22(18-8-4-3-5-9-18)28(24)21-10-6-7-11-21/h3-5,8-9,12-16,21H,6-7,10-11,17H2,1-2H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.581 g/mol  logS: -6.78119  SlogP: 5.5575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0233884  Sterimol/B1: 2.32634  Sterimol/B2: 4.06577  Sterimol/B3: 4.87528
  Sterimol/B4: 6.18682  Sterimol/L: 22.8072 
 
 Surface and Volume Properties
  Accessible surface: 719.912  Positive charged surface: 515.399  Negative charged surface: 204.513  Volume: 414.625
  Hydrophobic surface: 651.753  Hydrophilic surface: 68.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.