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


PUBCHEM-ZINC03814968

 MMsINC code: MMs03077127
Type: Neutral
Formula: C22H22N6O
SMILES:   O(C)c1ccc(cc1NCc1cnc2nc(nc(N)c2c1C)N)-c1ccccc1
InChI:   InChI=1/C22H22N6O/c1-13-16(12-26-21-19(13)20(23)27-22(24)28-21)11-25-17-10-15(8-9-18(17)29-2)14-6-4-3-5-7-14/h3-10,12,25H,11H2,1-2H3,(H4,23,24,26,27,28)

Download   format file 
Drug Similarity  |  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)=109.93 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.459 g/mol  logS: -6.98314  SlogP: 4.05172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0703047  Sterimol/B1: 2.68064  Sterimol/B2: 5.37319  Sterimol/B3: 6.05244
  Sterimol/B4: 7.19758  Sterimol/L: 19.5198 
 
 Surface and Volume Properties
  Accessible surface: 659.099  Positive charged surface: 438.152  Negative charged surface: 204.855  Volume: 368.25
  Hydrophobic surface: 445.771  Hydrophilic surface: 213.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.