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


ACROSORGANICS-ZINC03641749

 MMsINC code: MMs00015050
Type: Tautomer
Formula: C7H16N+
SMILES:   [NH2+]1C(CCCC1C)C
InChI:   InChI=1/C7H15N/c1-6-4-3-5-7(2)8-6/h6-8H,3-5H2,1-2H3/p+1/t6-,7-/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)=6.65007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.212 g/mol  logS: -0.74166  SlogP: 0.5107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.280461  Sterimol/B1: 3.04456  Sterimol/B2: 3.18046  Sterimol/B3: 3.23655
  Sterimol/B4: 4.82586  Sterimol/L: 9.1181 
 
 Surface and Volume Properties
  Accessible surface: 314.461  Positive charged surface: 256.958  Negative charged surface: 57.5031  Volume: 139.625
  Hydrophobic surface: 249.513  Hydrophilic surface: 64.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00015049
ACROSORGANICS-ZINC03641749