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ASINEX-ZINC05003434

 MMsINC code: MMs00432926
Type: Neutral
Formula: C23H21N7O
SMILES:   O(C)c1ccc(cc1)\C=N\Nc1nc(nc(n1)Nc1ccccc1)Nc1ccccc1
InChI:   InChI=1/C23H21N7O/c1-31-20-14-12-17(13-15-20)16-24-30-23-28-21(25-18-8-4-2-5-9-18)27-22(29-23)26-19-10-6-3-7-11-19/h2-16H,1H3,(H3,25,26,27,28,29,30)/b24-16+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.7877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.469 g/mol  logS: -7.16847  SlogP: 4.8134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0174695  Sterimol/B1: 2.83026  Sterimol/B2: 3.08421  Sterimol/B3: 6.64776
  Sterimol/B4: 9.01308  Sterimol/L: 18.7277 
 
 Surface and Volume Properties
  Accessible surface: 738.041  Positive charged surface: 476.289  Negative charged surface: 261.753  Volume: 396.625
  Hydrophobic surface: 598.477  Hydrophilic surface: 139.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.