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ASINEX-ZINC01342459

 MMsINC code: MMs00240376
Type: Neutral
Formula: C20H27N3OS
SMILES:   S(CC(=O)NC1CCCCC1)c1nc(nc2c1cccc2)C(C)(C)C
InChI:   InChI=1/C20H27N3OS/c1-20(2,3)19-22-16-12-8-7-11-15(16)18(23-19)25-13-17(24)21-14-9-5-4-6-10-14/h7-8,11-12,14H,4-6,9-10,13H2,1-3H3,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.8121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.522 g/mol  logS: -5.70839  SlogP: 4.4683  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0422704  Sterimol/B1: 2.33497  Sterimol/B2: 2.73399  Sterimol/B3: 4.90565
  Sterimol/B4: 9.26633  Sterimol/L: 17.8509 
 
 Surface and Volume Properties
  Accessible surface: 654.595  Positive charged surface: 440.411  Negative charged surface: 208.648  Volume: 359.875
  Hydrophobic surface: 513.913  Hydrophilic surface: 140.682
 
 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.