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


COMGENEX-ZINC06734014

 MMsINC code: MMs01196811
Type: Neutral
Formula: C26H24N2O3
SMILES:   O1c2cc(ccc2OC1)C(CC(=O)NC(C)c1ccccc1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C26H24N2O3/c1-17(18-7-3-2-4-8-18)28-26(29)14-21(19-11-12-24-25(13-19)31-16-30-24)22-15-27-23-10-6-5-9-20(22)23/h2-13,15,17,21,27H,14,16H2,1H3,(H,28,29)/t17-,21+/m0/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)=99.131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.489 g/mol  logS: -5.45697  SlogP: 5.3915  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125894  Sterimol/B1: 3.90414  Sterimol/B2: 4.71461  Sterimol/B3: 6.44883
  Sterimol/B4: 7.152  Sterimol/L: 17.1913 
 
 Surface and Volume Properties
  Accessible surface: 710.38  Positive charged surface: 424.806  Negative charged surface: 280.88  Volume: 400.75
  Hydrophobic surface: 569.367  Hydrophilic surface: 141.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.