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PUBCHEM-ZINC00390308

MMsINC code: MMs02671626

Type: Neutral
Formula: C11H15N2O2+
SMILES:   O1CCN(CC1)C(=O)c1cc[n+](cc1)C
InChI:   InChI=1/C11H15N2O2/c1-12-4-2-10(3-5-12)11(14)13-6-8-15-9-7-13/h2-5H,6-9H2,1H3/q+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=78.8665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.253 g/mol  logS: -0.32798  SlogP: 0.3427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0919665  Sterimol/B1: 3.08737  Sterimol/B2: 3.34109  Sterimol/B3: 3.66176
  Sterimol/B4: 4.53816  Sterimol/L: 13.2462 
 
 Surface and Volume Properties
  Accessible surface: 416.376  Positive charged surface: 353.719  Negative charged surface: 62.6578  Volume: 203.625
  Hydrophobic surface: 312.147  Hydrophilic surface: 104.229
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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.