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


CHEMDIV-ZINC00204299

 MMsINC code: MMs00839105
Type: Neutral
Formula: C19H17NO2
SMILES:   OC(=O)c1c2c(nc(-c3ccc(cc3)CC)c1C)cccc2
InChI:   InChI=1/C19H17NO2/c1-3-13-8-10-14(11-9-13)18-12(2)17(19(21)22)15-6-4-5-7-16(15)20-18/h4-11H,3H2,1-2H3,(H,21,22)

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)=96.4222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.35 g/mol  logS: -5.48761  SlogP: 4.47079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360369  Sterimol/B1: 2.42783  Sterimol/B2: 3.79475  Sterimol/B3: 4.46154
  Sterimol/B4: 5.73482  Sterimol/L: 16.1724 
 
 Surface and Volume Properties
  Accessible surface: 536.239  Positive charged surface: 295.392  Negative charged surface: 231.776  Volume: 288.125
  Hydrophobic surface: 414.056  Hydrophilic surface: 122.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00839106
CHEMDIV-ZINC00204299