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


COMGENEX-ZINC06682702

 MMsINC code: MMs01180849
Type: Neutral
Formula: C24H28N2O5
SMILES:   O1CCOc2c1cc(cc2)CN(C(=O)Cc1cc2OCOc2cc1)CCN1CCCC1
InChI:   InChI=1/C24H28N2O5/c27-24(15-18-3-5-21-23(13-18)31-17-30-21)26(10-9-25-7-1-2-8-25)16-19-4-6-20-22(14-19)29-12-11-28-20/h3-6,13-14H,1-2,7-12,15-17H2

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)=103.678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.497 g/mol  logS: -3.90936  SlogP: 3.11997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0765153  Sterimol/B1: 3.18324  Sterimol/B2: 3.48691  Sterimol/B3: 4.41745
  Sterimol/B4: 11.4387  Sterimol/L: 16.2538 
 
 Surface and Volume Properties
  Accessible surface: 717.933  Positive charged surface: 541.792  Negative charged surface: 176.14  Volume: 409.375
  Hydrophobic surface: 614.086  Hydrophilic surface: 103.847
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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


MMs01180850
COMGENEX-ZINC06682702