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


PUBCHEM-ZINC05847470

 MMsINC code: MMs03414582
Type: Neutral
Formula: C21H45N9
SMILES:   n1c(nc(nc1NCCN(CC)CC)NCCN(CC)CC)NCCN(CC)CC
InChI:   InChI=1/C21H45N9/c1-7-28(8-2)16-13-22-19-25-20(23-14-17-29(9-3)10-4)27-21(26-19)24-15-18-30(11-5)12-6/h7-18H2,1-6H3,(H3,22,23,24,25,26,27)

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)=-14.1345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.654 g/mol  logS: -3.30173  SlogP: 2.1327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0520266  Sterimol/B1: 2.13213  Sterimol/B2: 2.31939  Sterimol/B3: 5.52866
  Sterimol/B4: 13.064  Sterimol/L: 19.7277 
 
 Surface and Volume Properties
  Accessible surface: 853.404  Positive charged surface: 699.393  Negative charged surface: 154.01  Volume: 465.875
  Hydrophobic surface: 600.145  Hydrophilic surface: 253.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03414583
PUBCHEM-ZINC05847470