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ENAMINE-ZINC04564524

 MMsINC code: MMs01548200
Type: Neutral
Formula: C19H22N2O4
SMILES:   O(CC(=O)N(CC=C)CC=C)C(=O)/C(/NC(=O)C)=C\c1ccccc1
InChI:   InChI=1/C19H22N2O4/c1-4-11-21(12-5-2)18(23)14-25-19(24)17(20-15(3)22)13-16-9-7-6-8-10-16/h4-10,13H,1-2,11-12,14H2,3H3,(H,20,22)/b17-13-

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Potential Energy
Epot(MMFF94)=99.8569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.395 g/mol  logS: -3.57695  SlogP: 1.9074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256079  Sterimol/B1: 2.26967  Sterimol/B2: 2.59558  Sterimol/B3: 3.4923
  Sterimol/B4: 8.33195  Sterimol/L: 18.4356 
 
 Surface and Volume Properties
  Accessible surface: 636.071  Positive charged surface: 364.13  Negative charged surface: 271.941  Volume: 342.75
  Hydrophobic surface: 432.987  Hydrophilic surface: 203.084
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.