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PUBCHEM-ZINC01625534

 MMsINC code: MMs02816664
Type: Neutral
Formula: C13H18N2O2
SMILES:   O(C(=O)\C=C\c1n(cnc1CC=C(C)C)C)C
InChI:   InChI=1/C13H18N2O2/c1-10(2)5-6-11-12(15(3)9-14-11)7-8-13(16)17-4/h5,7-9H,6H2,1-4H3/b8-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.7034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.299 g/mol  logS: -2.58201  SlogP: 2.47417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0840351  Sterimol/B1: 2.22211  Sterimol/B2: 3.84466  Sterimol/B3: 4.92157
  Sterimol/B4: 6.45009  Sterimol/L: 14.9208 
 
 Surface and Volume Properties
  Accessible surface: 501.866  Positive charged surface: 382.921  Negative charged surface: 118.945  Volume: 247.125
  Hydrophobic surface: 428.964  Hydrophilic surface: 72.902
 
 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.