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ASINEX-ZINC01376439

 MMsINC code: MMs00250919
Type: Neutral
Formula: C21H27N3OS
SMILES:   S(CC(=O)NC1CCCC1)c1nc(nc2c1cccc2)C1CCCCC1
InChI:   InChI=1/C21H27N3OS/c25-19(22-16-10-4-5-11-16)14-26-21-17-12-6-7-13-18(17)23-20(24-21)15-8-2-1-3-9-15/h6-7,12-13,15-16H,1-5,8-11,14H2,(H,22,25)

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Potential Energy
Epot(MMFF94)=50.3808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.533 g/mol  logS: -6.43502  SlogP: 4.8284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0578594  Sterimol/B1: 2.56393  Sterimol/B2: 3.54375  Sterimol/B3: 3.69945
  Sterimol/B4: 11.4793  Sterimol/L: 16.817 
 
 Surface and Volume Properties
  Accessible surface: 665.392  Positive charged surface: 458.218  Negative charged surface: 201.639  Volume: 365.125
  Hydrophobic surface: 572.107  Hydrophilic surface: 93.285
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.