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ASINEX-ZINC04733336

 MMsINC code: MMs00367546
Type: Neutral
Formula: C19H20N2O3
SMILES:   o1c2c(nc1-c1cc(NC(=O)CCC)cc(C)c1O)cc(cc2)C
InChI:   InChI=1/C19H20N2O3/c1-4-5-17(22)20-13-9-12(3)18(23)14(10-13)19-21-15-8-11(2)6-7-16(15)24-19/h6-10,23H,4-5H2,1-3H3,(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.38 g/mol  logS: -5.89943  SlogP: 4.55584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.016595  Sterimol/B1: 2.45681  Sterimol/B2: 2.85909  Sterimol/B3: 2.94283
  Sterimol/B4: 10.5593  Sterimol/L: 16.5704 
 
 Surface and Volume Properties
  Accessible surface: 616.254  Positive charged surface: 416.077  Negative charged surface: 200.177  Volume: 315.25
  Hydrophobic surface: 483.322  Hydrophilic surface: 132.932
 
 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.