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ASINEX-ZINC04859061

 MMsINC code: MMs00386394
Type: Neutral
Formula: C20H19N3O3
SMILES:   O(C)c1cc(ccc1OC)-c1nnc(Nc2ccc(cc2)C(=O)C)cc1
InChI:   InChI=1/C20H19N3O3/c1-13(24)14-4-7-16(8-5-14)21-20-11-9-17(22-23-20)15-6-10-18(25-2)19(12-15)26-3/h4-12H,1-3H3,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.39 g/mol  logS: -4.85935  SlogP: 4.107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0178367  Sterimol/B1: 2.54419  Sterimol/B2: 3.43956  Sterimol/B3: 3.66797
  Sterimol/B4: 8.06874  Sterimol/L: 19.5178 
 
 Surface and Volume Properties
  Accessible surface: 626.812  Positive charged surface: 405.36  Negative charged surface: 217.218  Volume: 334.125
  Hydrophobic surface: 513.161  Hydrophilic surface: 113.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.