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


NCID-ZINC06040974

 MMsINC code: MMs02519202
Type: Neutral
Formula: C20H29N3O6
SMILES:   O1c2c(OCC1CN\C(=N\C(OC(C)(C)C)=O)\NC(OC(C)(C)C)=O)cccc2
InChI:   InChI=1/C20H29N3O6/c1-19(2,3)28-17(24)22-16(23-18(25)29-20(4,5)6)21-11-13-12-26-14-9-7-8-10-15(14)27-13/h7-10,13H,11-12H2,1-6H3,(H2,21,22,23,24,25)/t13-/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)=68.9614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.467 g/mol  logS: -4.63456  SlogP: 3.2318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.072418  Sterimol/B1: 2.23226  Sterimol/B2: 4.28248  Sterimol/B3: 5.45394
  Sterimol/B4: 9.04492  Sterimol/L: 18.3725 
 
 Surface and Volume Properties
  Accessible surface: 715.108  Positive charged surface: 495.761  Negative charged surface: 219.347  Volume: 386.875
  Hydrophobic surface: 518.7  Hydrophilic surface: 196.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.