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ASINEX-ZINC04942756

 MMsINC code: MMs00407047
Type: Neutral
Formula: C19H22N2O4
SMILES:   O(CC(O)Cn1c2c(nc1C(O)C)cccc2)c1cc(OC)ccc1
InChI:   InChI=1/C19H22N2O4/c1-13(22)19-20-17-8-3-4-9-18(17)21(19)11-14(23)12-25-16-7-5-6-15(10-16)24-2/h3-10,13-14,22-23H,11-12H2,1-2H3/t13-,14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.0107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.395 g/mol  logS: -3.3212  SlogP: 2.9  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0627404  Sterimol/B1: 2.49495  Sterimol/B2: 2.53528  Sterimol/B3: 5.255
  Sterimol/B4: 9.05473  Sterimol/L: 18.1752 
 
 Surface and Volume Properties
  Accessible surface: 611.189  Positive charged surface: 404.418  Negative charged surface: 206.771  Volume: 335
  Hydrophobic surface: 485.897  Hydrophilic surface: 125.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.