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


COMGENEX-ZINC06677553

 MMsINC code: MMs01180016
Type: Neutral
Formula: C20H22N6OS
SMILES:   s1c2cc(ccc2nc1)C(=O)N(Cc1c(n(nc1C)C)C)Cc1nccn1C
InChI:   InChI=1/C20H22N6OS/c1-13-16(14(2)25(4)23-13)10-26(11-19-21-7-8-24(19)3)20(27)15-5-6-17-18(9-15)28-12-22-17/h5-9,12H,10-11H2,1-4H3

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)=178.959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.503 g/mol  logS: -2.93281  SlogP: 4.47394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195823  Sterimol/B1: 2.28727  Sterimol/B2: 3.01269  Sterimol/B3: 6.6388
  Sterimol/B4: 9.49142  Sterimol/L: 15.6304 
 
 Surface and Volume Properties
  Accessible surface: 618.111  Positive charged surface: 427.235  Negative charged surface: 190.877  Volume: 369.25
  Hydrophobic surface: 488.9  Hydrophilic surface: 129.211
 
 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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.