logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC02040375

 MMsINC code: MMs02862718
Type: Neutral
Formula: C16H24N3O+
SMILES:   O(CC[N+](C)(C)C)c1n(nc(c1)C)Cc1ccccc1
InChI:   InChI=1/C16H24N3O/c1-14-12-16(20-11-10-19(2,3)4)18(17-14)13-15-8-6-5-7-9-15/h5-9,12H,10-11,13H2,1-4H3/q+1

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=113.474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.388 g/mol  logS: -1.92537  SlogP: 2.59122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103732  Sterimol/B1: 2.42348  Sterimol/B2: 3.62418  Sterimol/B3: 3.66857
  Sterimol/B4: 8.77238  Sterimol/L: 13.6666 
 
 Surface and Volume Properties
  Accessible surface: 550.739  Positive charged surface: 402.204  Negative charged surface: 148.536  Volume: 291.375
  Hydrophobic surface: 480.152  Hydrophilic surface: 70.587
 
 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
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.