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


ENAMINE-ZINC03547170

 MMsINC code: MMs01501343
Type: Neutral
Formula: C27H24N2O4
SMILES:   O(CC(=O)Nc1ccc(OC)cc1)c1cc2c(cc1C(=O)NCc1ccccc1)cccc2
InChI:   InChI=1/C27H24N2O4/c1-32-23-13-11-22(12-14-23)29-26(30)18-33-25-16-21-10-6-5-9-20(21)15-24(25)27(31)28-17-19-7-3-2-4-8-19/h2-16H,17-18H2,1H3,(H,28,31)(H,29,30)

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)=136.055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.499 g/mol  logS: -7.27398  SlogP: 5.0623  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0241377  Sterimol/B1: 3.44321  Sterimol/B2: 3.8094  Sterimol/B3: 3.92033
  Sterimol/B4: 10.5032  Sterimol/L: 21.5835 
 
 Surface and Volume Properties
  Accessible surface: 766.885  Positive charged surface: 476.95  Negative charged surface: 279.68  Volume: 426.875
  Hydrophobic surface: 671.888  Hydrophilic surface: 94.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.