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ASINEX-ZINC04512733

 MMsINC code: MMs00347016
Type: Neutral
Formula: C19H19N3O4
SMILES:   o1nc(nc1CNC(=O)C(Oc1ccc(OC)cc1)C)-c1ccccc1
InChI:   InChI=1/C19H19N3O4/c1-13(25-16-10-8-15(24-2)9-11-16)19(23)20-12-17-21-18(22-26-17)14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3,(H,20,23)/t13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.29 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.378 g/mol  logS: -5.55217  SlogP: 3.0953  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379458  Sterimol/B1: 2.06738  Sterimol/B2: 2.98209  Sterimol/B3: 5.17893
  Sterimol/B4: 6.34679  Sterimol/L: 20.9961 
 
 Surface and Volume Properties
  Accessible surface: 645.529  Positive charged surface: 392.505  Negative charged surface: 253.024  Volume: 333
  Hydrophobic surface: 508.939  Hydrophilic surface: 136.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.