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


ENAMINE-ZINC02620638

 MMsINC code: MMs01255119
Type: Neutral
Formula: C16H17N3O5
SMILES:   O=C1N(C)C(=O)N(C)C(N)=C1C(=O)COC(=O)c1ccc(cc1)C
InChI:   InChI=1/C16H17N3O5/c1-9-4-6-10(7-5-9)15(22)24-8-11(20)12-13(17)18(2)16(23)19(3)14(12)21/h4-7H,8,17H2,1-3H3

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)=42.1015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.328 g/mol  logS: -3.23812  SlogP: 0.41502  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00708101  Sterimol/B1: 2.4953  Sterimol/B2: 2.51684  Sterimol/B3: 3.79758
  Sterimol/B4: 5.53702  Sterimol/L: 17.9338 
 
 Surface and Volume Properties
  Accessible surface: 567.848  Positive charged surface: 384.396  Negative charged surface: 183.451  Volume: 294.875
  Hydrophobic surface: 394.604  Hydrophilic surface: 173.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.