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


COMGENEX-ZINC06740660

 MMsINC code: MMs01199496
Type: Neutral
Formula: C23H20N2O4
SMILES:   o1cccc1CNC(=O)CC(c1c2OCOc2ccc1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C23H20N2O4/c26-22(25-12-15-5-4-10-27-15)11-18(17-7-3-9-21-23(17)29-14-28-21)19-13-24-20-8-2-1-6-16(19)20/h1-10,13,18,24H,11-12,14H2,(H,25,26)/t18-/m1/s1

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)=82.1166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.423 g/mol  logS: -4.88133  SlogP: 4.5944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175466  Sterimol/B1: 2.59457  Sterimol/B2: 2.73002  Sterimol/B3: 6.66533
  Sterimol/B4: 8.62529  Sterimol/L: 17.2075 
 
 Surface and Volume Properties
  Accessible surface: 661.75  Positive charged surface: 391.979  Negative charged surface: 265.055  Volume: 365.875
  Hydrophobic surface: 527.201  Hydrophilic surface: 134.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.