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


PUBCHEM-ZINC06823774

 MMsINC code: MMs03868305
Type: Neutral
Formula: C20H25N5OS
SMILES:   s1c2nc(nc(NCCc3ncccc3)c2c(C)c1C)CN1CCOCC1
InChI:   InChI=1/C20H25N5OS/c1-14-15(2)27-20-18(14)19(22-8-6-16-5-3-4-7-21-16)23-17(24-20)13-25-9-11-26-12-10-25/h3-5,7H,6,8-13H2,1-2H3,(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)=105.527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.52 g/mol  logS: -3.85315  SlogP: 3.45631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0708995  Sterimol/B1: 3.21188  Sterimol/B2: 4.01265  Sterimol/B3: 4.22176
  Sterimol/B4: 10.5868  Sterimol/L: 15.8354 
 
 Surface and Volume Properties
  Accessible surface: 681.658  Positive charged surface: 491.903  Negative charged surface: 184.375  Volume: 371.5
  Hydrophobic surface: 615.018  Hydrophilic surface: 66.64
 
 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


MMs03868306
PUBCHEM-ZINC06823774