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ASINEX-ZINC00198564

 MMsINC code: MMs00090775
Type: Neutral
Formula: C13H22N2O2
SMILES:   O=C1N(CC(C)C)C(=O)N(C=C1C)CC(C)C
InChI:   InChI=1/C13H22N2O2/c1-9(2)6-14-8-11(5)12(16)15(13(14)17)7-10(3)4/h8-10H,6-7H2,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.1997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.331 g/mol  logS: -1.67952  SlogP: 2.4664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12089  Sterimol/B1: 2.14547  Sterimol/B2: 3.28688  Sterimol/B3: 3.68039
  Sterimol/B4: 8.18982  Sterimol/L: 12.7772 
 
 Surface and Volume Properties
  Accessible surface: 470.602  Positive charged surface: 331.063  Negative charged surface: 139.54  Volume: 250.75
  Hydrophobic surface: 355.605  Hydrophilic surface: 114.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.