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


CHEMBRIDGE-ZINC02931039

 MMsINC code: MMs00741957
Type: Ionized
Formula: C14H24NO+
SMILES:   O(CC[NH2+]C(C)(C)C)c1ccccc1CC
InChI:   InChI=1/C14H23NO/c1-5-12-8-6-7-9-13(12)16-11-10-15-14(2,3)4/h6-9,15H,5,10-11H2,1-4H3/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)=44.2718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.352 g/mol  logS: -2.83513  SlogP: 1.98967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105025  Sterimol/B1: 2.26712  Sterimol/B2: 2.44165  Sterimol/B3: 4.9188
  Sterimol/B4: 6.75178  Sterimol/L: 14.2277 
 
 Surface and Volume Properties
  Accessible surface: 484.754  Positive charged surface: 345.833  Negative charged surface: 138.921  Volume: 258.25
  Hydrophobic surface: 403.79  Hydrophilic surface: 80.964
 
 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:  
   
Parent related molecule:


MMs00741956
CHEMBRIDGE-ZINC02931039