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


CHEMBLOCK-ZINC04708832

 MMsINC code: MMs00571672
Type: Neutral
Formula: C18H20N2O3
SMILES:   OC(=O)CCCC(=O)Nc1cc(ccc1)CCc1ncccc1
InChI:   InChI=1/C18H20N2O3/c21-17(8-4-9-18(22)23)20-16-7-3-5-14(13-16)10-11-15-6-1-2-12-19-15/h1-3,5-7,12-13H,4,8-11H2,(H,20,21)(H,22,23)

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)=54.3472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.369 g/mol  logS: -2.3076  SlogP: 3.06014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0185402  Sterimol/B1: 2.57119  Sterimol/B2: 3.32536  Sterimol/B3: 4.24562
  Sterimol/B4: 5.62383  Sterimol/L: 21.2214 
 
 Surface and Volume Properties
  Accessible surface: 607.168  Positive charged surface: 401.227  Negative charged surface: 205.941  Volume: 310.25
  Hydrophobic surface: 457.121  Hydrophilic surface: 150.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00571673
CHEMBLOCK-ZINC04708832