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


PUBCHEM-ZINC06795407

 MMsINC code: MMs03862925
Type: Ionized
Formula: C7H20N4+2
SMILES:   [NH3+]C(CCCCNC(=[NH2+])N)C
InChI:   InChI=1/C7H18N4/c1-6(8)4-2-3-5-11-7(9)10/h6H,2-5,8H2,1H3,(H4,9,10,11)/p+2/t6-/m1/s1

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)=-58.6636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.265 g/mol  logS: -0.48618  SlogP: -2.5495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.059429  Sterimol/B1: 2.52167  Sterimol/B2: 2.55158  Sterimol/B3: 3.32298
  Sterimol/B4: 4.81397  Sterimol/L: 13.7284 
 
 Surface and Volume Properties
  Accessible surface: 415.615  Positive charged surface: 367.12  Negative charged surface: 48.4955  Volume: 183.875
  Hydrophobic surface: 185.641  Hydrophilic surface: 229.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 4
  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:


MMs03862924
PUBCHEM-ZINC06795407