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


ASINEX-ZINC04230378

 MMsINC code: MMs00319372
Type: Neutral
Formula: C21H27N5OS
SMILES:   s1cccc1C(N1CCC(CC1)Cc1ccccc1)c1nnnn1CCOC
InChI:   InChI=1/C21H27N5OS/c1-27-14-13-26-21(22-23-24-26)20(19-8-5-15-28-19)25-11-9-18(10-12-25)16-17-6-3-2-4-7-17/h2-8,15,18,20H,9-14,16H2,1H3/t20-/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)=73.1293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.547 g/mol  logS: -3.42148  SlogP: 3.78697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115191  Sterimol/B1: 2.52257  Sterimol/B2: 4.87065  Sterimol/B3: 5.57178
  Sterimol/B4: 6.85541  Sterimol/L: 17.7833 
 
 Surface and Volume Properties
  Accessible surface: 663.884  Positive charged surface: 416.23  Negative charged surface: 214.811  Volume: 389
  Hydrophobic surface: 619.904  Hydrophilic surface: 43.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00319373
ASINEX-ZINC04230378