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


NCID-ZINC01693765

 MMsINC code: MMs02325202
Type: Neutral
Formula: C16H28Cl2N6+2
SMILES:   ClCC[NH+]1CCN(CC1)c1nc(ncc1)N1CC[NH+](CC1)CCCl
InChI:   InChI=1/C16H26Cl2N6/c17-2-5-21-7-11-23(12-8-21)15-1-4-19-16(20-15)24-13-9-22(6-3-18)10-14-24/h1,4H,2-3,5-14H2/p+2

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)=100.454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.348 g/mol  logS: -2.6308  SlogP: -1.636  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0308734  Sterimol/B1: 2.97363  Sterimol/B2: 3.12942  Sterimol/B3: 3.59221
  Sterimol/B4: 6.91367  Sterimol/L: 21.2497 
 
 Surface and Volume Properties
  Accessible surface: 655.01  Positive charged surface: 487.525  Negative charged surface: 167.486  Volume: 358.875
  Hydrophobic surface: 417.919  Hydrophilic surface: 237.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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


MMs02325203
NCID-ZINC01693765