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


COMGENEX-ZINC06724686

 MMsINC code: MMs01195299
Type: Neutral
Formula: C24H26N2O4
SMILES:   O1CCN(CC1)C(=O)CC(c1cc2OCOc2cc1)c1c2c(n(c1)CC)cccc2
InChI:   InChI=1/C24H26N2O4/c1-2-25-15-20(18-5-3-4-6-21(18)25)19(14-24(27)26-9-11-28-12-10-26)17-7-8-22-23(13-17)30-16-29-22/h3-8,13,15,19H,2,9-12,14,16H2,1H3/t19-/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)=104.811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.482 g/mol  logS: -3.76857  SlogP: 4.0371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.230916  Sterimol/B1: 2.33491  Sterimol/B2: 4.97552  Sterimol/B3: 7.8702
  Sterimol/B4: 8.64405  Sterimol/L: 15.4094 
 
 Surface and Volume Properties
  Accessible surface: 684.82  Positive charged surface: 490.808  Negative charged surface: 188.62  Volume: 393.5
  Hydrophobic surface: 569.046  Hydrophilic surface: 115.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.