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


ASINEX-ZINC00242848

 MMsINC code: MMs00097671
Type: Neutral
Formula: C16H16N2O2
SMILES:   OC(=O)c1ccc(\N=C\c2ccc(N(C)C)cc2)cc1
InChI:   InChI=1/C16H16N2O2/c1-18(2)15-9-3-12(4-10-15)11-17-14-7-5-13(6-8-14)16(19)20/h3-11H,1-2H3,(H,19,20)/b17-11+

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)=71.8538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.316 g/mol  logS: -3.20643  SlogP: 3.2014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0166789  Sterimol/B1: 2.55271  Sterimol/B2: 2.77685  Sterimol/B3: 3.19241
  Sterimol/B4: 4.83561  Sterimol/L: 18.0735 
 
 Surface and Volume Properties
  Accessible surface: 526.624  Positive charged surface: 353.195  Negative charged surface: 173.429  Volume: 267.625
  Hydrophobic surface: 414.204  Hydrophilic surface: 112.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00097672
ASINEX-ZINC00242848