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


PUBCHEM-ZINC02035131

 MMsINC code: MMs02860880
Type: Ionized
Formula: C16H26NO2+
SMILES:   O(CC[NH+](C(C)C)C(C)C)c1cc(ccc1)C(=O)C
InChI:   InChI=1/C16H25NO2/c1-12(2)17(13(3)4)9-10-19-16-8-6-7-15(11-16)14(5)18/h6-8,11-13H,9-10H2,1-5H3/p+1

Download   format file 
Drug Similarity  |  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)=63.939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.389 g/mol  logS: -2.92987  SlogP: 1.9697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116876  Sterimol/B1: 2.34074  Sterimol/B2: 3.50063  Sterimol/B3: 5.60547
  Sterimol/B4: 5.88911  Sterimol/L: 14.2916 
 
 Surface and Volume Properties
  Accessible surface: 531.304  Positive charged surface: 358.066  Negative charged surface: 173.238  Volume: 295.125
  Hydrophobic surface: 420.855  Hydrophilic surface: 110.449
 
 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
  search links for this molecule:  
   
Parent related molecule:


MMs02860879
PUBCHEM-ZINC02035131