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


ASINEX-ZINC02352600

 MMsINC code: MMs00269933
Type: Tautomer
Formula: C15H25N4+3
SMILES:   [nH+]1c2c(n(CC)c1C[NH+]1CC[NH+](CC1)C)cccc2
InChI:   InChI=1/C15H22N4/c1-3-19-14-7-5-4-6-13(14)16-15(19)12-18-10-8-17(2)9-11-18/h4-7H,3,8-12H2,1-2H3/p+3

Download   format file 
Drug Similarity  |  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)=130.399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.393 g/mol  logS: -1.70263  SlogP: -1.0787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118782  Sterimol/B1: 2.49233  Sterimol/B2: 3.64076  Sterimol/B3: 4.24758
  Sterimol/B4: 7.81736  Sterimol/L: 15.4132 
 
 Surface and Volume Properties
  Accessible surface: 523.067  Positive charged surface: 433.635  Negative charged surface: 89.4326  Volume: 285.375
  Hydrophobic surface: 389.683  Hydrophilic surface: 133.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs00269932
ASINEX-ZINC02352600