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CHEMBRIDGE-ZINC00131533

 MMsINC code: MMs00590322
Type: Neutral
Formula: C19H20N2O3
SMILES:   o1cccc1CNc1c2c(ncc1C(OCC)=O)c(ccc2)CC
InChI:   InChI=1/C19H20N2O3/c1-3-13-7-5-9-15-17(13)21-12-16(19(22)23-4-2)18(15)20-11-14-8-6-10-24-14/h5-10,12H,3-4,11H2,1-2H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.38 g/mol  logS: -4.67398  SlogP: 4.44537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349969  Sterimol/B1: 2.16846  Sterimol/B2: 3.54192  Sterimol/B3: 6.16075
  Sterimol/B4: 7.52773  Sterimol/L: 15.2704 
 
 Surface and Volume Properties
  Accessible surface: 594.304  Positive charged surface: 391.111  Negative charged surface: 199.155  Volume: 320.75
  Hydrophobic surface: 489.54  Hydrophilic surface: 104.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.