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


IFLAB-ZINC02719644

 MMsINC code: MMs02001391
Type: Neutral
Formula: C15H26N6+2
SMILES:   [nH+]1c2ncnc(NCCC[NH+]3CCCCC3CC)c2[nH]c1
InChI:   InChI=1/C15H24N6/c1-2-12-6-3-4-8-21(12)9-5-7-16-14-13-15(18-10-17-13)20-11-19-14/h10-12H,2-9H2,1H3,(H2,16,17,18,19,20)/p+2/t12-/m0/s1

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)=22.2698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.415 g/mol  logS: -2.91367  SlogP: 0.4214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335917  Sterimol/B1: 2.46844  Sterimol/B2: 2.4887  Sterimol/B3: 3.86086
  Sterimol/B4: 7.58741  Sterimol/L: 16.8268 
 
 Surface and Volume Properties
  Accessible surface: 572.106  Positive charged surface: 496.3  Negative charged surface: 75.8052  Volume: 301.75
  Hydrophobic surface: 349.577  Hydrophilic surface: 222.529
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 4
  Chiral centers: 1
 
 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


MMs02001393
IFLAB-ZINC02719644


MMs02001392
IFLAB-ZINC02719644