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


ENAMINE-ZINC02643300

 MMsINC code: MMs01270260
Type: Neutral
Formula: C20H21N3O6
SMILES:   O1c2c(ccc(NC(OCC)=O)c2)C(=CC1=O)CN1C(=O)C2(NC1=O)CCCC2
InChI:   InChI=1/C20H21N3O6/c1-2-28-19(27)21-13-5-6-14-12(9-16(24)29-15(14)10-13)11-23-17(25)20(22-18(23)26)7-3-4-8-20/h5-6,9-10H,2-4,7-8,11H2,1H3,(H,21,27)(H,22,26)

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)=59.8053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.403 g/mol  logS: -4.78658  SlogP: 2.422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0772745  Sterimol/B1: 3.49466  Sterimol/B2: 3.68522  Sterimol/B3: 4.22787
  Sterimol/B4: 8.32363  Sterimol/L: 17.2408 
 
 Surface and Volume Properties
  Accessible surface: 642.724  Positive charged surface: 424.515  Negative charged surface: 218.209  Volume: 351.5
  Hydrophobic surface: 410.689  Hydrophilic surface: 232.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.