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


ASINEX-ZINC01350928

 MMsINC code: MMs00242906
Type: Neutral
Formula: C18H23N3OS
SMILES:   s1ccnc1N1CCC(CC1)C(=O)Nc1c(cc(cc1C)C)C
InChI:   InChI=1/C18H23N3OS/c1-12-10-13(2)16(14(3)11-12)20-17(22)15-4-7-21(8-5-15)18-19-6-9-23-18/h6,9-11,15H,4-5,7-8H2,1-3H3,(H,20,22)

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)=113.925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.468 g/mol  logS: -3.88381  SlogP: 3.92346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.029301  Sterimol/B1: 2.44483  Sterimol/B2: 3.60069  Sterimol/B3: 4.69689
  Sterimol/B4: 4.73694  Sterimol/L: 18.9589 
 
 Surface and Volume Properties
  Accessible surface: 586.901  Positive charged surface: 389.297  Negative charged surface: 197.604  Volume: 322.875
  Hydrophobic surface: 532.882  Hydrophilic surface: 54.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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: no related molecules available.