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


CHEMDIV-ZINC02275020

 MMsINC code: MMs00872865
Type: Neutral
Formula: C21H27N5OS
SMILES:   s1c2c(ncnc2NCCN2CCOCC2)c2c3c(CCCC3)c(nc12)CC
InChI:   InChI=1/C21H27N5OS/c1-2-16-14-5-3-4-6-15(14)17-18-19(28-21(17)25-16)20(24-13-23-18)22-7-8-26-9-11-27-12-10-26/h13H,2-12H2,1H3,(H,22,23,24)

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)=89.3477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.547 g/mol  logS: -5.48505  SlogP: 3.42471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0203973  Sterimol/B1: 2.14604  Sterimol/B2: 2.40658  Sterimol/B3: 3.93499
  Sterimol/B4: 8.07379  Sterimol/L: 19.459 
 
 Surface and Volume Properties
  Accessible surface: 671.692  Positive charged surface: 527.973  Negative charged surface: 138.266  Volume: 381.25
  Hydrophobic surface: 543.116  Hydrophilic surface: 128.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs00872866
CHEMDIV-ZINC02275020