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


PUBCHEM-ZINC05178780

 MMsINC code: MMs03221013
Type: Ionized
Formula: C12H37N7+4
SMILES:   [NH2+](CCNCC[NH2+]CCNCC[NH3+])CCNCC[NH3+]
InChI:   InChI=1/C12H33N7/c13-1-3-15-5-7-17-9-11-19-12-10-18-8-6-16-4-2-14/h15-19H,1-14H2/p+4

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)=94.2055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.477 g/mol  logS: 2.2896  SlogP: -6.6342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0116222  Sterimol/B1: 2.57558  Sterimol/B2: 3.13921  Sterimol/B3: 3.16017
  Sterimol/B4: 3.65154  Sterimol/L: 26.3984 
 
 Surface and Volume Properties
  Accessible surface: 701.205  Positive charged surface: 684.79  Negative charged surface: 16.4149  Volume: 324.25
  Hydrophobic surface: 400.481  Hydrophilic surface: 300.724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   
Parent related molecule:


MMs03221012
PUBCHEM-ZINC05178780