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


ASINEX-ZINC04114925

 MMsINC code: MMs00304582
Type: Neutral
Formula: C20H25N3O6
SMILES:   O1C2C(OC1(C)C)C1OC(OC1OC2C(=O)NCc1[nH]c2c(n1)cccc2)(C)C
InChI:   InChI=1/C20H25N3O6/c1-19(2)26-13-14(27-19)16-18(29-20(3,4)28-16)25-15(13)17(24)21-9-12-22-10-7-5-6-8-11(10)23-12/h5-8,13-16,18H,9H2,1-4H3,(H,21,24)(H,22,23)/t13-,14-,15+,16+,18-/m0/s1

Download   format file 
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)=103.463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.435 g/mol  logS: -4.24374  SlogP: 1.842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0728107  Sterimol/B1: 2.2629  Sterimol/B2: 3.47211  Sterimol/B3: 4.71663
  Sterimol/B4: 8.3466  Sterimol/L: 18.6883 
 
 Surface and Volume Properties
  Accessible surface: 643.132  Positive charged surface: 418.063  Negative charged surface: 225.069  Volume: 365.625
  Hydrophobic surface: 432.807  Hydrophilic surface: 210.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.