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


CHEMBRIDGE-ZINC02990772

 MMsINC code: MMs00747035
Type: Neutral
Formula: C19H21NO3
SMILES:   O(CCC)c1ccc(N\C=C\C(=O)c2ccc(OC)cc2)cc1
InChI:   InChI=1/C19H21NO3/c1-3-14-23-18-10-6-16(7-11-18)20-13-12-19(21)15-4-8-17(22-2)9-5-15/h4-13,20H,3,14H2,1-2H3/b13-12+

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)=98.6198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.381 g/mol  logS: -4.1829  SlogP: 4.2925  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00433519  Sterimol/B1: 2.37523  Sterimol/B2: 2.37708  Sterimol/B3: 2.97912
  Sterimol/B4: 6.38545  Sterimol/L: 22.4433 
 
 Surface and Volume Properties
  Accessible surface: 621.382  Positive charged surface: 392.631  Negative charged surface: 228.751  Volume: 321.25
  Hydrophobic surface: 529.854  Hydrophilic surface: 91.528
 
 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


MMs00747036
CHEMBRIDGE-ZINC02990772