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


ENAMINE-ZINC06851421

 MMsINC code: MMs01706346
Type: Neutral
Formula: C20H19N3O5
SMILES:   o1nc(cc1C)COC(=O)C12N(c3c(cccc3)C(=O)N1C1CC1)C(=O)CC2
InChI:   InChI=1/C20H19N3O5/c1-12-10-13(21-28-12)11-27-19(26)20-9-8-17(24)23(20)16-5-3-2-4-15(16)18(25)22(20)14-6-7-14/h2-5,10,14H,6-9,11H2,1H3/t20-/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)=114.867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.388 g/mol  logS: -3.79956  SlogP: 2.43412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.220269  Sterimol/B1: 4.61684  Sterimol/B2: 4.84638  Sterimol/B3: 5.06531
  Sterimol/B4: 6.83108  Sterimol/L: 15.1764 
 
 Surface and Volume Properties
  Accessible surface: 595.563  Positive charged surface: 339.375  Negative charged surface: 256.188  Volume: 343.125
  Hydrophobic surface: 464.11  Hydrophilic surface: 131.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.