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ASINEX-ZINC04217919

 MMsINC code: MMs00318878
Type: Neutral
Formula: C19H20N8O2
SMILES:   O=C(Nc1ccccc1-c1nn(nn1)CC(=O)NC1CCCC1)c1nccnc1
InChI:   InChI=1/C19H20N8O2/c28-17(22-13-5-1-2-6-13)12-27-25-18(24-26-27)14-7-3-4-8-15(14)23-19(29)16-11-20-9-10-21-16/h3-4,7-11,13H,1-2,5-6,12H2,(H,22,28)(H,23,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.423 g/mol  logS: -2.65025  SlogP: 1.7076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0295651  Sterimol/B1: 2.52131  Sterimol/B2: 3.48157  Sterimol/B3: 3.72728
  Sterimol/B4: 10.893  Sterimol/L: 18.7485 
 
 Surface and Volume Properties
  Accessible surface: 675.882  Positive charged surface: 475.879  Negative charged surface: 200.003  Volume: 359.5
  Hydrophobic surface: 525.568  Hydrophilic surface: 150.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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.