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CHEMBRIDGE-ZINC00239596

 MMsINC code: MMs00597530
Type: Neutral
Formula: C19H20N2O3
SMILES:   O(c1c([nH]nc1C)-c1c(cc(OCC)cc1O)C)c1ccccc1
InChI:   InChI=1/C19H20N2O3/c1-4-23-15-10-12(2)17(16(22)11-15)18-19(13(3)20-21-18)24-14-8-6-5-7-9-14/h5-11,22H,4H2,1-3H3,(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.8046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.38 g/mol  logS: -4.80176  SlogP: 4.59014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135341  Sterimol/B1: 3.85553  Sterimol/B2: 4.24261  Sterimol/B3: 5.41087
  Sterimol/B4: 6.1631  Sterimol/L: 15.1968 
 
 Surface and Volume Properties
  Accessible surface: 583.46  Positive charged surface: 369.733  Negative charged surface: 213.728  Volume: 319.375
  Hydrophobic surface: 475.401  Hydrophilic surface: 108.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.