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ASINEX-ZINC00319798

 MMsINC code: MMs00117999
Type: Neutral
Formula: C19H19N3O3
SMILES:   O(C)c1ccc(Nc2nnc(c3c2cccc3)CC(OCC)=O)cc1
InChI:   InChI=1/C19H19N3O3/c1-3-25-18(23)12-17-15-6-4-5-7-16(15)19(22-21-17)20-13-8-10-14(24-2)11-9-13/h4-11H,3,12H2,1-2H3,(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.379 g/mol  logS: -4.90273  SlogP: 3.48757  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0296829  Sterimol/B1: 2.23054  Sterimol/B2: 2.6713  Sterimol/B3: 4.00329
  Sterimol/B4: 9.19061  Sterimol/L: 18.6647 
 
 Surface and Volume Properties
  Accessible surface: 613.208  Positive charged surface: 395.03  Negative charged surface: 208.768  Volume: 324.125
  Hydrophobic surface: 503.507  Hydrophilic surface: 109.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.