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


ASINEX-ZINC04860129

 MMsINC code: MMs00387123
Type: Neutral
Formula: C19H23N5OS
SMILES:   s1cccc1C(N1CCC(O)CC1)c1nnnn1CCc1ccccc1
InChI:   InChI=1/C19H23N5OS/c25-16-9-11-23(12-10-16)18(17-7-4-14-26-17)19-20-21-22-24(19)13-8-15-5-2-1-3-6-15/h1-7,14,16,18,25H,8-13H2/t18-/m0/s1

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)=63.4831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.493 g/mol  logS: -2.68652  SlogP: 2.88527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178663  Sterimol/B1: 2.92026  Sterimol/B2: 3.48672  Sterimol/B3: 7.38186
  Sterimol/B4: 7.71519  Sterimol/L: 16.0893 
 
 Surface and Volume Properties
  Accessible surface: 607.998  Positive charged surface: 332.161  Negative charged surface: 242.99  Volume: 352.5
  Hydrophobic surface: 523.251  Hydrophilic surface: 84.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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


MMs00387124
ASINEX-ZINC04860129