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


ENAMINE-ZINC02638305

 MMsINC code: MMs01267150
Type: Neutral
Formula: C12H22N4+2
SMILES:   [nH+]1ccn(c1)CCC\[NH+]=C/1\NCCCCC\1
InChI:   InChI=1/C12H20N4/c1-2-5-12(14-6-3-1)15-7-4-9-16-10-8-13-11-16/h8,10-11H,1-7,9H2,(H,14,15)/p+2

Download   format file 
Drug Similarity  |  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)=19.7805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.336 g/mol  logS: -0.93951  SlogP: -0.3986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0538433  Sterimol/B1: 2.945  Sterimol/B2: 3.4945  Sterimol/B3: 4.18463
  Sterimol/B4: 4.37004  Sterimol/L: 15.9346 
 
 Surface and Volume Properties
  Accessible surface: 494.348  Positive charged surface: 458.739  Negative charged surface: 35.6091  Volume: 242.5
  Hydrophobic surface: 326.169  Hydrophilic surface: 168.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 4
  Chiral centers: 0
 
 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


MMs01267151
ENAMINE-ZINC02638305