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ASINEX-ZINC00920237

 MMsINC code: MMs00220680
Type: Neutral
Formula: C23H25N3O4S
SMILES:   S=C(Nc1cc(ccc1C)C)N(Cc1cc2c(nc1O)cc1OCCOc1c2)CCO
InChI:   InChI=1/C23H25N3O4S/c1-14-3-4-15(2)18(9-14)25-23(31)26(5-6-27)13-17-10-16-11-20-21(30-8-7-29-20)12-19(16)24-22(17)28/h3-4,9-12,27H,5-8,13H2,1-2H3,(H,24,28)(H,25,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.536 g/mol  logS: -5.76298  SlogP: 3.78614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133268  Sterimol/B1: 2.17869  Sterimol/B2: 2.58078  Sterimol/B3: 7.28599
  Sterimol/B4: 9.63283  Sterimol/L: 16.6548 
 
 Surface and Volume Properties
  Accessible surface: 707.05  Positive charged surface: 483.97  Negative charged surface: 217.548  Volume: 407.125
  Hydrophobic surface: 535.707  Hydrophilic surface: 171.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.