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ASINEX-ZINC02329692

 MMsINC code: MMs00269163
Type: Neutral
Formula: C23H22N4O4
SMILES:   o1cccc1C(=O)NCCc1nc2cc(NC(=O)c3ccccc3OC)ccc2n1C
InChI:   InChI=1/C23H22N4O4/c1-27-18-10-9-15(25-22(28)16-6-3-4-7-19(16)30-2)14-17(18)26-21(27)11-12-24-23(29)20-8-5-13-31-20/h3-10,13-14H,11-12H2,1-2H3,(H,24,29)(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.453 g/mol  logS: -5.27785  SlogP: 3.75887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0162436  Sterimol/B1: 2.27988  Sterimol/B2: 2.8836  Sterimol/B3: 3.9831
  Sterimol/B4: 8.04588  Sterimol/L: 23.7152 
 
 Surface and Volume Properties
  Accessible surface: 730.264  Positive charged surface: 470.833  Negative charged surface: 259.43  Volume: 394.75
  Hydrophobic surface: 610.683  Hydrophilic surface: 119.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.