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ASINEX-ZINC00328121

 MMsINC code: MMs00119246
Type: Neutral
Formula: C13H18NO+
SMILES:   OCC[N+]=1c2c(cccc2)C(C)(C)C=1C
InChI:   InChI=1/C13H18NO/c1-10-13(2,3)11-6-4-5-7-12(11)14(10)8-9-15/h4-7,15H,8-9H2,1-3H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.5878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.293 g/mol  logS: -2.10237  SlogP: 2.075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.240306  Sterimol/B1: 2.08532  Sterimol/B2: 3.08741  Sterimol/B3: 4.04442
  Sterimol/B4: 8.34945  Sterimol/L: 10.2918 
 
 Surface and Volume Properties
  Accessible surface: 417.014  Positive charged surface: 293.325  Negative charged surface: 123.689  Volume: 220.625
  Hydrophobic surface: 334.258  Hydrophilic surface: 82.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.