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


PUBCHEM-ZINC00562421

 MMsINC code: MMs02703960
Type: Neutral
Formula: C19H17NO
SMILES:   o1c(C)c(cc1C)\C=N\c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C19H17NO/c1-14-12-18(15(2)21-14)13-20-19-10-8-17(9-11-19)16-6-4-3-5-7-16/h3-13H,1-2H3/b20-13+

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)=74.5707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.351 g/mol  logS: -5.96143  SlogP: 5.31404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0205009  Sterimol/B1: 2.33331  Sterimol/B2: 2.7328  Sterimol/B3: 3.65107
  Sterimol/B4: 5.50886  Sterimol/L: 18.8931 
 
 Surface and Volume Properties
  Accessible surface: 553.595  Positive charged surface: 298.398  Negative charged surface: 245.035  Volume: 290.5
  Hydrophobic surface: 528.715  Hydrophilic surface: 24.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.