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


ENAMINE-ZINC03233653

 MMsINC code: MMs01320440
Type: Neutral
Formula: C17H18N2O3
SMILES:   O(C)c1ccc(cc1)C(=NNC(=O)C)c1ccc(OC)cc1
InChI:   InChI=1/C17H18N2O3/c1-12(20)18-19-17(13-4-8-15(21-2)9-5-13)14-6-10-16(22-3)11-7-14/h4-11H,1-3H3,(H,18,20)

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)=123.747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.342 g/mol  logS: -3.94507  SlogP: 2.5923  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0347586  Sterimol/B1: 2.48551  Sterimol/B2: 3.00562  Sterimol/B3: 3.10774
  Sterimol/B4: 9.66177  Sterimol/L: 15.283 
 
 Surface and Volume Properties
  Accessible surface: 561.556  Positive charged surface: 374.137  Negative charged surface: 187.419  Volume: 292.5
  Hydrophobic surface: 477.008  Hydrophilic surface: 84.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.