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AURORAFEINCHEMIE-ZINC06664854

 MMsINC code: MMs00477622
Type: Neutral
Formula: C15H20N2O3
SMILES:   O=C1NC2=C(C=C1C(=O)NCCC)C(=O)CC(C2)(C)C
InChI:   InChI=1/C15H20N2O3/c1-4-5-16-13(19)10-6-9-11(17-14(10)20)7-15(2,3)8-12(9)18/h6H,4-5,7-8H2,1-3H3,(H,16,19)(H,17,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.3726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.336 g/mol  logS: -3.18611  SlogP: 1.212  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0363489  Sterimol/B1: 3.31218  Sterimol/B2: 3.5491  Sterimol/B3: 3.55667
  Sterimol/B4: 4.79962  Sterimol/L: 17.0441 
 
 Surface and Volume Properties
  Accessible surface: 515.21  Positive charged surface: 341.196  Negative charged surface: 174.015  Volume: 269
  Hydrophobic surface: 320.495  Hydrophilic surface: 194.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.