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


CHEMSTAR-ZINC04017577

 MMsINC code: MMs01088200
Type: Neutral
Formula: C21H28N2O6
SMILES:   O=C1N(CCC1)CC(C(OC(=O)c1ccccc1)C(=O)NCC(OCC)=O)(C)C
InChI:   InChI=1/C21H28N2O6/c1-4-28-17(25)13-22-19(26)18(29-20(27)15-9-6-5-7-10-15)21(2,3)14-23-12-8-11-16(23)24/h5-7,9-10,18H,4,8,11-14H2,1-3H3,(H,22,26)/t18-/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)=99.1386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.463 g/mol  logS: -3.57898  SlogP: 1.5399  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.107737  Sterimol/B1: 3.36338  Sterimol/B2: 3.50538  Sterimol/B3: 5.53765
  Sterimol/B4: 8.65339  Sterimol/L: 19.3873 
 
 Surface and Volume Properties
  Accessible surface: 664.315  Positive charged surface: 446.202  Negative charged surface: 218.113  Volume: 388.625
  Hydrophobic surface: 515.095  Hydrophilic surface: 149.22
 
 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.