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PUBCHEM-ZINC06308650

 MMsINC code: MMs03669320
Type: Neutral
Formula: C18H20N2O4
SMILES:   o1nc2c(c1CCc1noc3c1C(=O)CC(C3)(C)C)C(=O)CCC2
InChI:   InChI=1/C18H20N2O4/c1-18(2)8-13(22)17-11(20-24-15(17)9-18)6-7-14-16-10(19-23-14)4-3-5-12(16)21/h3-9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.5345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.368 g/mol  logS: -3.32904  SlogP: 3.12178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0530141  Sterimol/B1: 2.17868  Sterimol/B2: 3.74778  Sterimol/B3: 4.90902
  Sterimol/B4: 5.73948  Sterimol/L: 15.8921 
 
 Surface and Volume Properties
  Accessible surface: 541.701  Positive charged surface: 353.061  Negative charged surface: 188.641  Volume: 303.125
  Hydrophobic surface: 415.055  Hydrophilic surface: 126.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.