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


ASINEX-ZINC04984178

 MMsINC code: MMs00422089
Type: Neutral
Formula: C15H20N3S+
SMILES:   S(CCC[NH2+]Cc1ccccc1C)c1ncccn1
InChI:   InChI=1/C15H19N3S/c1-13-6-2-3-7-14(13)12-16-8-5-11-19-15-17-9-4-10-18-15/h2-4,6-7,9-10,16H,5,8,11-12H2,1H3/p+1

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)=20.7197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.412 g/mol  logS: -4.09702  SlogP: 2.29722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0320854  Sterimol/B1: 2.26298  Sterimol/B2: 2.78304  Sterimol/B3: 4.31513
  Sterimol/B4: 6.35039  Sterimol/L: 18.7136 
 
 Surface and Volume Properties
  Accessible surface: 562.27  Positive charged surface: 382.559  Negative charged surface: 179.712  Volume: 284
  Hydrophobic surface: 465.291  Hydrophilic surface: 96.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:  
   

Ions/Tautomers related molecules


MMs00422090
ASINEX-ZINC04984178