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


PUBCHEM-ZINC04227988

 MMsINC code: MMs03103934
Type: Neutral
Formula: C21H18N2O2
SMILES:   OC(=O)CCCc1c2c([nH]c1-c1nc3c(cc1)cccc3)cccc2
InChI:   InChI=1/C21H18N2O2/c24-20(25)11-5-8-16-15-7-2-4-10-18(15)23-21(16)19-13-12-14-6-1-3-9-17(14)22-19/h1-4,6-7,9-10,12-13,23H,5,8,11H2,(H,24,25)

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)=56.5813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.387 g/mol  logS: -4.74186  SlogP: 4.79037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0403908  Sterimol/B1: 3.20092  Sterimol/B2: 3.57283  Sterimol/B3: 4.52849
  Sterimol/B4: 8.33031  Sterimol/L: 15.9661 
 
 Surface and Volume Properties
  Accessible surface: 579.474  Positive charged surface: 315.396  Negative charged surface: 253.812  Volume: 323.5
  Hydrophobic surface: 449.105  Hydrophilic surface: 130.369
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03103935
PUBCHEM-ZINC04227988