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


ENAMINE-ZINC04485349

 MMsINC code: MMs01541654
Type: Neutral
Formula: C18H17N3O4
SMILES:   O(C)c1ccc(cc1)CNC(=O)COC(=O)c1nc2n(c1)C=CC=C2
InChI:   InChI=1/C18H17N3O4/c1-24-14-7-5-13(6-8-14)10-19-17(22)12-25-18(23)15-11-21-9-3-2-4-16(21)20-15/h2-9,11H,10,12H2,1H3,(H,19,22)

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)=77.3088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.351 g/mol  logS: -3.14122  SlogP: 2.1288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0230522  Sterimol/B1: 2.73948  Sterimol/B2: 3.17859  Sterimol/B3: 4.65997
  Sterimol/B4: 4.97476  Sterimol/L: 22.3927 
 
 Surface and Volume Properties
  Accessible surface: 638.606  Positive charged surface: 394.462  Negative charged surface: 244.143  Volume: 317.125
  Hydrophobic surface: 491.522  Hydrophilic surface: 147.084
 
 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.