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


ASINEX-ZINC06678051

 MMsINC code: MMs00442433
Type: Tautomer
Formula: C7H15BrN+
SMILES:   BrCCC1[NH2+]CCCC1
InChI:   InChI=1/C7H14BrN/c8-5-4-7-3-1-2-6-9-7/h7,9H,1-6H2/p+1/t7-/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)=6.17712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.108 g/mol  logS: -1.38254  SlogP: 0.8873  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.143063  Sterimol/B1: 2.57989  Sterimol/B2: 2.77275  Sterimol/B3: 3.15268
  Sterimol/B4: 4.88411  Sterimol/L: 11.7117 
 
 Surface and Volume Properties
  Accessible surface: 363.375  Positive charged surface: 246.733  Negative charged surface: 116.642  Volume: 169.375
  Hydrophobic surface: 234.982  Hydrophilic surface: 128.393
 
 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:  
   
Parent related molecule:


MMs00442432
ASINEX-ZINC06678051