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ASINEX-ZINC04988496

 MMsINC code: MMs00424390
Type: Neutral
Formula: C19H20N2O3
SMILES:   o1c2c(nc1-c1cc(NC(=O)C(C)C)cc(C)c1O)cc(cc2)C
InChI:   InChI=1/C19H20N2O3/c1-10(2)18(23)20-13-8-12(4)17(22)14(9-13)19-21-15-7-11(3)5-6-16(15)24-19/h5-10,22H,1-4H3,(H,20,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.38 g/mol  logS: -5.58598  SlogP: 4.41174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0314772  Sterimol/B1: 2.90066  Sterimol/B2: 3.15448  Sterimol/B3: 3.63941
  Sterimol/B4: 9.37994  Sterimol/L: 15.6551 
 
 Surface and Volume Properties
  Accessible surface: 601.122  Positive charged surface: 390.244  Negative charged surface: 210.878  Volume: 316.5
  Hydrophobic surface: 462.139  Hydrophilic surface: 138.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.