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


ENAMINE-ZINC03578507

 MMsINC code: MMs01516505
Type: Neutral
Formula: C17H16F2N2O2
SMILES:   Fc1cc(F)ccc1\C=N\NC(=O)COc1ccc(cc1)CC
InChI:   InChI=1/C17H16F2N2O2/c1-2-12-3-7-15(8-4-12)23-11-17(22)21-20-10-13-5-6-14(18)9-16(13)19/h3-10H,2,11H2,1H3,(H,21,22)/b20-10+

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)=88.6159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.323 g/mol  logS: -5.19407  SlogP: 3.05627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00951808  Sterimol/B1: 2.04014  Sterimol/B2: 3.42178  Sterimol/B3: 3.58862
  Sterimol/B4: 4.60754  Sterimol/L: 21.0146 
 
 Surface and Volume Properties
  Accessible surface: 598.93  Positive charged surface: 349.227  Negative charged surface: 249.702  Volume: 294
  Hydrophobic surface: 480.795  Hydrophilic surface: 118.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.