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


PUBCHEM-ZINC06483226

 MMsINC code: MMs03759602
Type: Ionized
Formula: C17H28N4+2
SMILES:   [n+]12cc([nH]c1nc(cc2C)C)C[NH+](CC)C1CCCCC1
InChI:   InChI=1/C17H26N4/c1-4-20(16-8-6-5-7-9-16)11-15-12-21-14(3)10-13(2)18-17(21)19-15/h10,12,16H,4-9,11H2,1-3H3/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)=33.6557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.439 g/mol  logS: -3.37535  SlogP: 1.76914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0875305  Sterimol/B1: 2.07075  Sterimol/B2: 2.52823  Sterimol/B3: 5.74969
  Sterimol/B4: 7.33338  Sterimol/L: 16.4563 
 
 Surface and Volume Properties
  Accessible surface: 579.792  Positive charged surface: 459.716  Negative charged surface: 120.076  Volume: 314.25
  Hydrophobic surface: 481.476  Hydrophilic surface: 98.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs03759601
PUBCHEM-ZINC06483226