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


CHEMBRIDGE-ZINC01055788

 MMsINC code: MMs00654690
Type: Neutral
Formula: C18H16N2O2
SMILES:   o1nc(C)c(C(=O)Nc2ccccc2-c2ccccc2)c1C
InChI:   InChI=1/C18H16N2O2/c1-12-17(13(2)22-20-12)18(21)19-16-11-7-6-10-15(16)14-8-4-3-5-9-14/h3-11H,1-2H3,(H,19,21)

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)=92.9053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.338 g/mol  logS: -5.05438  SlogP: 4.21074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213656  Sterimol/B1: 2.32377  Sterimol/B2: 4.93513  Sterimol/B3: 6.43188
  Sterimol/B4: 6.88865  Sterimol/L: 12.1317 
 
 Surface and Volume Properties
  Accessible surface: 522.457  Positive charged surface: 267.847  Negative charged surface: 251.485  Volume: 289.125
  Hydrophobic surface: 469.975  Hydrophilic surface: 52.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.