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


PUBCHEM-ZINC06519534

 MMsINC code: MMs03778235
Type: Neutral
Formula: C10H19N2+
SMILES:   [N+](\N=C\C1CCC=CC1)(C)(C)C
InChI:   InChI=1/C10H19N2/c1-12(2,3)11-9-10-7-5-4-6-8-10/h4-5,9-10H,6-8H2,1-3H3/q+1/b11-9+/t10-/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)=52.4964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.276 g/mol  logS: -0.28749  SlogP: 2.0347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109171  Sterimol/B1: 2.33265  Sterimol/B2: 2.43307  Sterimol/B3: 4.27411
  Sterimol/B4: 4.79313  Sterimol/L: 12.4599 
 
 Surface and Volume Properties
  Accessible surface: 405.912  Positive charged surface: 348.647  Negative charged surface: 57.2655  Volume: 194.25
  Hydrophobic surface: 313.218  Hydrophilic surface: 92.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.