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


ASINEX-ZINC01341056

 MMsINC code: MMs00239897
Type: Neutral
Formula: C18H26N5S+
SMILES:   s1cccc1-c1nn2c(N=C(C=C2NCC(C[NH+](C)C)(C)C)C)c1
InChI:   InChI=1/C18H25N5S/c1-13-9-16(19-11-18(2,3)12-22(4)5)23-17(20-13)10-14(21-23)15-7-6-8-24-15/h6-10,19H,11-12H2,1-5H3/p+1

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)=75.6514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.507 g/mol  logS: -3.52884  SlogP: 2.2763  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0548879  Sterimol/B1: 1.969  Sterimol/B2: 3.65413  Sterimol/B3: 3.65715
  Sterimol/B4: 11.739  Sterimol/L: 16.4374 
 
 Surface and Volume Properties
  Accessible surface: 633.484  Positive charged surface: 417.608  Negative charged surface: 215.876  Volume: 352.75
  Hydrophobic surface: 523.656  Hydrophilic surface: 109.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00239898
ASINEX-ZINC01341056