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


PUBCHEM-ZINC06694750

 MMsINC code: MMs03842909
Type: Neutral
Formula: C16H14N2O2
SMILES:   OC(=O)c1ccc(cc1)CCc1[nH]c2c(n1)cccc2
InChI:   InChI=1/C16H14N2O2/c19-16(20)12-8-5-11(6-9-12)7-10-15-17-13-3-1-2-4-14(13)18-15/h1-6,8-9H,7,10H2,(H,17,18)(H,19,20)

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)=44.6414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.3 g/mol  logS: -3.4702  SlogP: 3.04624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0221938  Sterimol/B1: 2.93901  Sterimol/B2: 2.97277  Sterimol/B3: 3.31151
  Sterimol/B4: 4.41249  Sterimol/L: 17.8282 
 
 Surface and Volume Properties
  Accessible surface: 520.717  Positive charged surface: 306.258  Negative charged surface: 214.46  Volume: 256.75
  Hydrophobic surface: 381.683  Hydrophilic surface: 139.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03842910
PUBCHEM-ZINC06694750