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


CHEMDIV-ZINC02294346

 MMsINC code: MMs00873233
Type: Neutral
Formula: C23H22N4OS
SMILES:   s1c2c(ncnc2N2CCOCC2)c2c3c(CCCC3)c(nc12)-c1ccccc1
InChI:   InChI=1/C23H22N4OS/c1-2-6-15(7-3-1)19-17-9-5-4-8-16(17)18-20-21(29-23(18)26-19)22(25-14-24-20)27-10-12-28-13-11-27/h1-3,6-7,14H,4-5,8-13H2

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)=163.136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.522 g/mol  logS: -7.59813  SlogP: 4.62184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339422  Sterimol/B1: 2.66707  Sterimol/B2: 3.10328  Sterimol/B3: 3.24831
  Sterimol/B4: 8.94911  Sterimol/L: 17.9608 
 
 Surface and Volume Properties
  Accessible surface: 641.33  Positive charged surface: 460.778  Negative charged surface: 172.427  Volume: 375.625
  Hydrophobic surface: 541.432  Hydrophilic surface: 99.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.