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


ACROSORGANICS-ZINC04521549

 MMsINC code: MMs00018326
Type: Ionized
Formula: C12H33N6+3
SMILES:   [NH2+]1CCNCC[NH2+]CCNCC[NH2+]CCNCC1
InChI:   InChI=1/C12H30N6/c1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13-1/h13-18H,1-12H2/p+3

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)=81.1797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.438 g/mol  logS: 1.73215  SlogP: -5.541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0853339  Sterimol/B1: 2.42343  Sterimol/B2: 2.64822  Sterimol/B3: 3.14021
  Sterimol/B4: 9.57778  Sterimol/L: 12.4076 
 
 Surface and Volume Properties
  Accessible surface: 528.149  Positive charged surface: 526.434  Negative charged surface: 1.71492  Volume: 296
  Hydrophobic surface: 412.787  Hydrophilic surface: 115.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 3
  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:


MMs00018324
ACROSORGANICS-ZINC04521549