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


IBS-ZINC06645474

 MMsINC code: MMs01958902
Type: Neutral
Formula: C12H19ClN+
SMILES:   Clc1ccc(cc1)C(C(C)C)CC[NH3+]
InChI:   InChI=1/C12H18ClN/c1-9(2)12(7-8-14)10-3-5-11(13)6-4-10/h3-6,9,12H,7-8,14H2,1-2H3/p+1/t12-/m1/s1

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)=31.7659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.744 g/mol  logS: -3.5686  SlogP: 2.7116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.239464  Sterimol/B1: 2.1372  Sterimol/B2: 3.38031  Sterimol/B3: 5.2889
  Sterimol/B4: 5.64394  Sterimol/L: 13.3406 
 
 Surface and Volume Properties
  Accessible surface: 444.186  Positive charged surface: 289.669  Negative charged surface: 154.517  Volume: 229.125
  Hydrophobic surface: 331.483  Hydrophilic surface: 112.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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


MMs01958903
IBS-ZINC06645474