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


ASINEX-ZINC01342901

 MMsINC code: MMs00240639
Type: Neutral
Formula: C20H23N3OS
SMILES:   s1c2nc3c(cc2c(N)c1C(=O)N1CCC(CC1)C)ccc(C)c3C
InChI:   InChI=1/C20H23N3OS/c1-11-6-8-23(9-7-11)20(24)18-16(21)15-10-14-5-4-12(2)13(3)17(14)22-19(15)25-18/h4-5,10-11H,6-9,21H2,1-3H3

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)=101.705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.49 g/mol  logS: -6.05605  SlogP: 4.52064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0560167  Sterimol/B1: 3.3946  Sterimol/B2: 3.6388  Sterimol/B3: 4.1036
  Sterimol/B4: 6.0374  Sterimol/L: 18.0273 
 
 Surface and Volume Properties
  Accessible surface: 604.459  Positive charged surface: 386.854  Negative charged surface: 206.393  Volume: 339.5
  Hydrophobic surface: 485.236  Hydrophilic surface: 119.223
 
 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.