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ASINEX-ZINC01342657

 MMsINC code: MMs00240453
Type: Neutral
Formula: C23H25N3OS
SMILES:   S(CC(=O)N1CCCCCC1)c1nc(nc2c1cccc2)Cc1ccccc1
InChI:   InChI=1/C23H25N3OS/c27-22(26-14-8-1-2-9-15-26)17-28-23-19-12-6-7-13-20(19)24-21(25-23)16-18-10-4-3-5-11-18/h3-7,10-13H,1-2,8-9,14-17H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.2424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.539 g/mol  logS: -6.12433  SlogP: 4.71527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0787842  Sterimol/B1: 2.23369  Sterimol/B2: 2.26145  Sterimol/B3: 5.19041
  Sterimol/B4: 11.0323  Sterimol/L: 15.7077 
 
 Surface and Volume Properties
  Accessible surface: 663.668  Positive charged surface: 419.077  Negative charged surface: 239.055  Volume: 384
  Hydrophobic surface: 586.485  Hydrophilic surface: 77.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.