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


CHEMBRIDGE-ZINC04674119

 MMsINC code: MMs00775865
Type: Neutral
Formula: C17H17NO2
SMILES:   Oc1cc(C)c(N\C(=C/C(=O)c2ccccc2)\C)cc1
InChI:   InChI=1/C17H17NO2/c1-12-10-15(19)8-9-16(12)18-13(2)11-17(20)14-6-4-3-5-7-14/h3-11,18-19H,1-2H3/b13-11+

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)=101.885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.328 g/mol  logS: -3.65784  SlogP: 3.89922  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0805825  Sterimol/B1: 2.11146  Sterimol/B2: 3.28744  Sterimol/B3: 4.63643
  Sterimol/B4: 6.38689  Sterimol/L: 15.9585 
 
 Surface and Volume Properties
  Accessible surface: 515.998  Positive charged surface: 297.625  Negative charged surface: 218.374  Volume: 270.25
  Hydrophobic surface: 433.722  Hydrophilic surface: 82.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00775866
CHEMBRIDGE-ZINC04674119