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


CHEMDIV-ZINC04165337

 MMsINC code: MMs00930240
Type: Neutral
Formula: C17H14N2O2
SMILES:   O=C1N(C(=O)C2C1C1CCC2C=C1)c1ccc(cc1)C#N
InChI:   InChI=1/C17H14N2O2/c18-9-10-1-7-13(8-2-10)19-16(20)14-11-3-4-12(6-5-11)15(14)17(19)21/h1-4,7-8,11-12,14-15H,5-6H2/t11-,12+,14-,15+

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)=72.2329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.311 g/mol  logS: -3.22792  SlogP: 2.25988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106066  Sterimol/B1: 2.66518  Sterimol/B2: 3.7188  Sterimol/B3: 4.11453
  Sterimol/B4: 5.20103  Sterimol/L: 15.1836 
 
 Surface and Volume Properties
  Accessible surface: 482.678  Positive charged surface: 288.636  Negative charged surface: 194.042  Volume: 262.125
  Hydrophobic surface: 326.952  Hydrophilic surface: 155.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.