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ENAMINE-ZINC03492769

 MMsINC code: MMs01472193
Type: Neutral
Formula: C17H22N2O4
SMILES:   O(CC(=O)N(CC)CC)C(=O)/C(/NC(=O)C)=C\c1ccccc1
InChI:   InChI=1/C17H22N2O4/c1-4-19(5-2)16(21)12-23-17(22)15(18-13(3)20)11-14-9-7-6-8-10-14/h6-11H,4-5,12H2,1-3H3,(H,18,20)/b15-11-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.4133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.373 g/mol  logS: -3.23891  SlogP: 1.5752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0452628  Sterimol/B1: 2.04474  Sterimol/B2: 3.64298  Sterimol/B3: 4.96241
  Sterimol/B4: 5.77344  Sterimol/L: 17.2109 
 
 Surface and Volume Properties
  Accessible surface: 591.024  Positive charged surface: 364.411  Negative charged surface: 226.613  Volume: 316
  Hydrophobic surface: 450.528  Hydrophilic surface: 140.496
 
 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.