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


COMGENEX-ZINC04345595

 MMsINC code: MMs01131273
Type: Neutral
Formula: C21H28N2O5
SMILES:   O=C1N(CC(=O)NCCOC)C(C)=C(C(OCC)=O)C(C1)c1cc(ccc1)C
InChI:   InChI=1/C21H28N2O5/c1-5-28-21(26)20-15(3)23(13-18(24)22-9-10-27-4)19(25)12-17(20)16-8-6-7-14(2)11-16/h6-8,11,17H,5,9-10,12-13H2,1-4H3,(H,22,24)/t17-/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)=104.714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.464 g/mol  logS: -3.50464  SlogP: 1.91062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0744318  Sterimol/B1: 2.39547  Sterimol/B2: 3.85372  Sterimol/B3: 4.7108
  Sterimol/B4: 8.86207  Sterimol/L: 18.4426 
 
 Surface and Volume Properties
  Accessible surface: 687.211  Positive charged surface: 497.748  Negative charged surface: 189.463  Volume: 379.625
  Hydrophobic surface: 570.8  Hydrophilic surface: 116.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.