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


MAYBRIDGE-ZINC04277389

 MMsINC code: MMs02162831
Type: Neutral
Formula: C13H16N2O2
SMILES:   O1CCN(CC1)CCOc1cc(ccc1)C#N
InChI:   InChI=1/C13H16N2O2/c14-11-12-2-1-3-13(10-12)17-9-6-15-4-7-16-8-5-15/h1-3,10H,4-9H2

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)=72.6871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.283 g/mol  logS: -1.97556  SlogP: 1.26928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117464  Sterimol/B1: 2.38676  Sterimol/B2: 3.73555  Sterimol/B3: 4.30433
  Sterimol/B4: 6.36445  Sterimol/L: 14.0399 
 
 Surface and Volume Properties
  Accessible surface: 477.409  Positive charged surface: 343.439  Negative charged surface: 133.97  Volume: 233.625
  Hydrophobic surface: 379.704  Hydrophilic surface: 97.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02162832
MAYBRIDGE-ZINC04277389