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


PUBCHEM-ZINC00658791

 MMsINC code: MMs02722151
Type: Neutral
Formula: C23H22N4O3
SMILES:   O1c2[nH]nc(c2C(C(C#N)=C1N)c1ccc(OCC)cc1OCC)-c1ccccc1
InChI:   InChI=1/C23H22N4O3/c1-3-28-15-10-11-16(18(12-15)29-4-2)19-17(13-24)22(25)30-23-20(19)21(26-27-23)14-8-6-5-7-9-14/h5-12,19H,3-4,25H2,1-2H3,(H,26,27)/t19-/m0/s1

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)=99.0099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.454 g/mol  logS: -6.18511  SlogP: 4.09228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.466348  Sterimol/B1: 4.53057  Sterimol/B2: 6.45983  Sterimol/B3: 6.52741
  Sterimol/B4: 6.68938  Sterimol/L: 13.2769 
 
 Surface and Volume Properties
  Accessible surface: 639.725  Positive charged surface: 400.389  Negative charged surface: 239.336  Volume: 382.125
  Hydrophobic surface: 411.912  Hydrophilic surface: 227.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.