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


PUBCHEM-ZINC01467347

 MMsINC code: MMs02810152
Type: Neutral
Formula: C22H18N6O
SMILES:   O=C(Nc1ccccc1)C=1C(n2ncnc2NC=1C)c1cc2c(nccc2)cc1
InChI:   InChI=1/C22H18N6O/c1-14-19(21(29)27-17-7-3-2-4-8-17)20(28-22(26-14)24-13-25-28)16-9-10-18-15(12-16)6-5-11-23-18/h2-13,20H,1H3,(H,27,29)(H,24,25,26)/t20-/m0/s1

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)=104.999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.427 g/mol  logS: -5.36562  SlogP: 3.8494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197841  Sterimol/B1: 2.5069  Sterimol/B2: 3.49229  Sterimol/B3: 4.75163
  Sterimol/B4: 11.2933  Sterimol/L: 15.4718 
 
 Surface and Volume Properties
  Accessible surface: 621.695  Positive charged surface: 377.75  Negative charged surface: 239.889  Volume: 360.5
  Hydrophobic surface: 468.402  Hydrophilic surface: 153.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.