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


CHEMDIV-ZINC06836700

 MMsINC code: MMs01045206
Type: Neutral
Formula: C19H20N2O2
SMILES:   o1nc(c2c1cccc2)CC(=O)NC(CCc1ccccc1)C
InChI:   InChI=1/C19H20N2O2/c1-14(11-12-15-7-3-2-4-8-15)20-19(22)13-17-16-9-5-6-10-18(16)23-21-17/h2-10,14H,11-13H2,1H3,(H,20,22)/t14-/m1/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)=55.3015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.381 g/mol  logS: -4.59678  SlogP: 3.50774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0533279  Sterimol/B1: 2.23209  Sterimol/B2: 3.59758  Sterimol/B3: 3.60767
  Sterimol/B4: 6.90963  Sterimol/L: 19.0873 
 
 Surface and Volume Properties
  Accessible surface: 594.64  Positive charged surface: 342.937  Negative charged surface: 247.353  Volume: 314.625
  Hydrophobic surface: 517.879  Hydrophilic surface: 76.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.