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


PUBCHEM-ZINC02586612

 MMsINC code: MMs02905090
Type: Ionized
Formula: C8H19N2O+
SMILES:   O1C(CNCC1C)C[NH2+]CC
InChI:   InChI=1/C8H18N2O/c1-3-9-5-8-6-10-4-7(2)11-8/h7-10H,3-6H2,1-2H3/p+1/t7-,8-/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)=34.6981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.253 g/mol  logS: -0.04593  SlogP: -1.0534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109257  Sterimol/B1: 3.14524  Sterimol/B2: 3.18854  Sterimol/B3: 3.19658
  Sterimol/B4: 4.89253  Sterimol/L: 12.0714 
 
 Surface and Volume Properties
  Accessible surface: 385.78  Positive charged surface: 331.682  Negative charged surface: 54.0981  Volume: 179
  Hydrophobic surface: 285.491  Hydrophilic surface: 100.289
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02905089
PUBCHEM-ZINC02586612