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


CHEMDIV-ZINC06749074

 MMsINC code: MMs01011554
Type: Neutral
Formula: C19H17NO2
SMILES:   O=C1C(\C(=N\C(C)c2ccccc2)\C1=O)c1ccc(cc1)C
InChI:   InChI=1/C19H17NO2/c1-12-8-10-15(11-9-12)16-17(19(22)18(16)21)20-13(2)14-6-4-3-5-7-14/h3-11,13,16H,1-2H3/b20-17-/t13-,16-/m1/s1

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)=108.671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.35 g/mol  logS: -5.10116  SlogP: 3.52812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154253  Sterimol/B1: 3.54427  Sterimol/B2: 3.81903  Sterimol/B3: 4.13708
  Sterimol/B4: 8.03911  Sterimol/L: 13.34 
 
 Surface and Volume Properties
  Accessible surface: 557.078  Positive charged surface: 280.973  Negative charged surface: 260.515  Volume: 293.5
  Hydrophobic surface: 445.803  Hydrophilic surface: 111.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01011555
CHEMDIV-ZINC06749074