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ASINEX-ZINC01367614

 MMsINC code: MMs00249571
Type: Neutral
Formula: C25H27N3OS
SMILES:   S(CC(=O)NCCC=1CCCCC=1)c1nc(nc2c1cccc2)-c1ccc(cc1)C
InChI:   InChI=1/C25H27N3OS/c1-18-11-13-20(14-12-18)24-27-22-10-6-5-9-21(22)25(28-24)30-17-23(29)26-16-15-19-7-3-2-4-8-19/h5-7,9-14H,2-4,8,15-17H2,1H3,(H,26,29)

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Potential Energy
Epot(MMFF94)=72.3157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.577 g/mol  logS: -8.76658  SlogP: 5.70402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210626  Sterimol/B1: 1.969  Sterimol/B2: 3.43032  Sterimol/B3: 3.59367
  Sterimol/B4: 13.1263  Sterimol/L: 19.9232 
 
 Surface and Volume Properties
  Accessible surface: 748.972  Positive charged surface: 468.55  Negative charged surface: 269.801  Volume: 418.25
  Hydrophobic surface: 631.809  Hydrophilic surface: 117.163
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.