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ENAMINE-ZINC02618726

 MMsINC code: MMs01253991
Type: Neutral
Formula: C20H20N2O3
SMILES:   O(C)c1cc(O)c(cc1CC)C(=O)Cc1cn(nc1)-c1ccccc1
InChI:   InChI=1/C20H20N2O3/c1-3-15-10-17(19(24)11-20(15)25-2)18(23)9-14-12-21-22(13-14)16-7-5-4-6-8-16/h4-8,10-13,24H,3,9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.391 g/mol  logS: -4.03719  SlogP: 3.57424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0668349  Sterimol/B1: 2.42033  Sterimol/B2: 3.58751  Sterimol/B3: 5.68806
  Sterimol/B4: 7.28865  Sterimol/L: 19.1348 
 
 Surface and Volume Properties
  Accessible surface: 614.613  Positive charged surface: 408.129  Negative charged surface: 206.484  Volume: 332.125
  Hydrophobic surface: 499.006  Hydrophilic surface: 115.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.