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


CHEMBLOCK-ZINC04557873

 MMsINC code: MMs00556661
Type: Neutral
Formula: C21H20N2O3
SMILES:   O=C1C(C#N)(C(OCC)=O)C(C2C(CCCC2)=C1C#N)c1ccccc1
InChI:   InChI=1/C21H20N2O3/c1-2-26-20(25)21(13-23)18(14-8-4-3-5-9-14)16-11-7-6-10-15(16)17(12-22)19(21)24/h3-5,8-9,16,18H,2,6-7,10-11H2,1H3/t16-,18-,21+/m1/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)=79.1177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.402 g/mol  logS: -5.38062  SlogP: 3.43637  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.226812  Sterimol/B1: 4.10686  Sterimol/B2: 5.20786  Sterimol/B3: 5.42854
  Sterimol/B4: 6.1323  Sterimol/L: 14.2827 
 
 Surface and Volume Properties
  Accessible surface: 576.737  Positive charged surface: 340.256  Negative charged surface: 236.481  Volume: 333.125
  Hydrophobic surface: 393.958  Hydrophilic surface: 182.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.