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NCID-ZINC01695831

MMsINC code: MMs02326682

Type: Neutral
Formula: C11H17N2O+
SMILES:   O=C(N(CC)CC)c1ccc[n+](c1)C
InChI:   InChI=1/C11H17N2O/c1-4-13(5-2)11(14)10-7-6-8-12(3)9-10/h6-9H,4-5H2,1-3H3/q+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=64.9346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.27 g/mol  logS: -0.69092  SlogP: 1.3523  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0723022  Sterimol/B1: 2.29354  Sterimol/B2: 2.56747  Sterimol/B3: 3.76762
  Sterimol/B4: 6.33063  Sterimol/L: 12.2108 
 
 Surface and Volume Properties
  Accessible surface: 416.263  Positive charged surface: 327.168  Negative charged surface: 89.0943  Volume: 209.375
  Hydrophobic surface: 291.052  Hydrophilic surface: 125.211
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.