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ASINEX-ZINC00040647

 MMsINC code: MMs00062595
Type: Neutral
Formula: C12H13N2O+
SMILES:   O=C(Cn1cc[n+](c1)C)c1ccccc1
InChI:   InChI=1/C12H13N2O/c1-13-7-8-14(10-13)9-12(15)11-5-3-2-4-6-11/h2-8,10H,9H2,1H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.3325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.249 g/mol  logS: -1.85198  SlogP: 1.8211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0717303  Sterimol/B1: 2.40233  Sterimol/B2: 3.24337  Sterimol/B3: 4.0301
  Sterimol/B4: 4.68967  Sterimol/L: 14.361 
 
 Surface and Volume Properties
  Accessible surface: 429.493  Positive charged surface: 324.776  Negative charged surface: 104.716  Volume: 208.25
  Hydrophobic surface: 322.368  Hydrophilic surface: 107.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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.