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


COMGENEX-ZINC06771234

 MMsINC code: MMs01204206
Type: Neutral
Formula: C24H28N2O5
SMILES:   O(Cc1ccc(cc1)C#N)C1CC(OCc2cc(ccc2)C)(CC(O)C1O)C(=O)NC
InChI:   InChI=1/C24H28N2O5/c1-16-4-3-5-19(10-16)15-31-24(23(29)26-2)11-20(27)22(28)21(12-24)30-14-18-8-6-17(13-25)7-9-18/h3-10,20-22,27-28H,11-12,14-15H2,1-2H3,(H,26,29)/t20-,21+,22-,24+/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)=127.052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.497 g/mol  logS: -4.55634  SlogP: 2.5019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124575  Sterimol/B1: 2.47767  Sterimol/B2: 5.03737  Sterimol/B3: 5.48132
  Sterimol/B4: 8.94782  Sterimol/L: 20.0528 
 
 Surface and Volume Properties
  Accessible surface: 730.887  Positive charged surface: 468.177  Negative charged surface: 262.71  Volume: 413.75
  Hydrophobic surface: 534.67  Hydrophilic surface: 196.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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: no related molecules available.