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


NCID-ZINC01688183

 MMsINC code: MMs02320778
Type: Tautomer
Formula: C11H20N5+3
SMILES:   [nH+]1ccn(c1)CC[NH+](CCn1cc[nH+]c1)C
InChI:   InChI=1/C11H17N5/c1-14(6-8-15-4-2-12-10-15)7-9-16-5-3-13-11-16/h2-5,10-11H,6-9H2,1H3/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)=92.6917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.316 g/mol  logS: -0.0004  SlogP: -1.3345  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0649235  Sterimol/B1: 1.969  Sterimol/B2: 3.00735  Sterimol/B3: 3.5531
  Sterimol/B4: 6.40965  Sterimol/L: 15.5726 
 
 Surface and Volume Properties
  Accessible surface: 493.048  Positive charged surface: 487.112  Negative charged surface: 5.93599  Volume: 239.125
  Hydrophobic surface: 243.216  Hydrophilic surface: 249.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 5
  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:


MMs02320777
NCID-ZINC01688183