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


PUBCHEM-ZINC06262435

 MMsINC code: MMs03645387
Type: Neutral
Formula: C21H18N4O2
SMILES:   O(C)c1ccc(cc1)-c1nc(N)c(C#N)c(c1)-c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C21H18N4O2/c1-13(26)24-16-7-3-14(4-8-16)18-11-20(25-21(23)19(18)12-22)15-5-9-17(27-2)10-6-15/h3-11H,1-2H3,(H2,23,25)(H,24,26)

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)=104.914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.401 g/mol  logS: -5.5912  SlogP: 3.83648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256698  Sterimol/B1: 2.88481  Sterimol/B2: 3.00054  Sterimol/B3: 3.78677
  Sterimol/B4: 8.96767  Sterimol/L: 18.4637 
 
 Surface and Volume Properties
  Accessible surface: 639.313  Positive charged surface: 387.465  Negative charged surface: 241.768  Volume: 343.625
  Hydrophobic surface: 440.29  Hydrophilic surface: 199.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.