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


ACROSORGANICS-ZINC01559667

 MMsINC code: MMs00009218
Type: Tautomer
Formula: C6H14N+
SMILES:   [NH2+]1CC(CCC1)C
InChI:   InChI=1/C6H13N/c1-6-3-2-4-7-5-6/h6-7H,2-5H2,1H3/p+1/t6-/m1/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)=4.01831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 100.185 g/mol  logS: -0.28901  SlogP: -0.0203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205974  Sterimol/B1: 2.83265  Sterimol/B2: 2.99666  Sterimol/B3: 3.64288
  Sterimol/B4: 3.6486  Sterimol/L: 8.85898 
 
 Surface and Volume Properties
  Accessible surface: 293.342  Positive charged surface: 261.425  Negative charged surface: 31.9168  Volume: 123.375
  Hydrophobic surface: 220.435  Hydrophilic surface: 72.907
 
 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:


MMs00009217
ACROSORGANICS-ZINC01559667