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


ENAMINE-ZINC05560399

MMsINC code: MMs01623407

Type: Neutral
Formula: C19H18N2O3
SMILES:   Oc1cc(O)c(cc1CC)/C(=N/O)/Cc1nc2c(cc1)cccc2
InChI:   InChI=1/C19H18N2O3/c1-2-12-9-15(19(23)11-18(12)22)17(21-24)10-14-8-7-13-5-3-4-6-16(13)20-14/h3-9,11,22-24H,2,10H2,1H3/b21-17-

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)=106.049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.364 g/mol  logS: -4.02763  SlogP: 3.62934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0530332  Sterimol/B1: 2.16833  Sterimol/B2: 2.80447  Sterimol/B3: 5.58739
  Sterimol/B4: 6.6494  Sterimol/L: 16.574 
 
 Surface and Volume Properties
  Accessible surface: 590.971  Positive charged surface: 368.551  Negative charged surface: 216.959  Volume: 311.25
  Hydrophobic surface: 423.123  Hydrophilic surface: 167.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.