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


ASINEX-ZINC00055885

 MMsINC code: MMs00066386
Type: Neutral
Formula: C11H19BrN+
SMILES:   BrC1=CCC[N+](C)(C)C1CC(C)=C
InChI:   InChI=1/C11H19BrN/c1-9(2)8-11-10(12)6-5-7-13(11,3)4/h6,11H,1,5,7-8H2,2-4H3/q+1/t11-/m0/s1

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)=106.704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.184 g/mol  logS: -2.07571  SlogP: 3.189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.279734  Sterimol/B1: 2.35628  Sterimol/B2: 4.57248  Sterimol/B3: 4.64148
  Sterimol/B4: 5.04537  Sterimol/L: 10.3879 
 
 Surface and Volume Properties
  Accessible surface: 397.616  Positive charged surface: 245.34  Negative charged surface: 152.276  Volume: 219.875
  Hydrophobic surface: 326.78  Hydrophilic surface: 70.836
 
 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: no related molecules available.