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


ASINEX-ZINC05001394

 MMsINC code: MMs00430557
Type: Neutral
Formula: C17H25N4S+
SMILES:   S(C)c1nnc(n1CC)C1CCC[NH+](C1)Cc1ccccc1
InChI:   InChI=1/C17H24N4S/c1-3-21-16(18-19-17(21)22-2)15-10-7-11-20(13-15)12-14-8-5-4-6-9-14/h4-6,8-9,15H,3,7,10-13H2,1-2H3/p+1/t15-/m0/s1

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)=29.5759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.481 g/mol  logS: -3.76293  SlogP: 2.5152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101275  Sterimol/B1: 2.41964  Sterimol/B2: 3.78872  Sterimol/B3: 4.73236
  Sterimol/B4: 6.36215  Sterimol/L: 18.3762 
 
 Surface and Volume Properties
  Accessible surface: 595.031  Positive charged surface: 392.315  Negative charged surface: 202.716  Volume: 328.5
  Hydrophobic surface: 484.659  Hydrophilic surface: 110.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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


MMs00430558
ASINEX-ZINC05001394