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ENAMINE-ZINC06579748

 MMsINC code: MMs01676514
Type: Neutral
Formula: C17H19N3O4
SMILES:   O(C(=O)c1c(C)c([nH]c1C)C(=O)Nc1ccc(NC(=O)C)cc1)C
InChI:   InChI=1/C17H19N3O4/c1-9-14(17(23)24-4)10(2)18-15(9)16(22)20-13-7-5-12(6-8-13)19-11(3)21/h5-8,18H,1-4H3,(H,19,21)(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.3991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.356 g/mol  logS: -3.01605  SlogP: 2.62884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0201894  Sterimol/B1: 2.01773  Sterimol/B2: 2.91349  Sterimol/B3: 3.46243
  Sterimol/B4: 6.94269  Sterimol/L: 19.7115 
 
 Surface and Volume Properties
  Accessible surface: 605.752  Positive charged surface: 386.81  Negative charged surface: 218.943  Volume: 310
  Hydrophobic surface: 457.668  Hydrophilic surface: 148.084
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.