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


ENAMINE-ZINC06558885

 MMsINC code: MMs01673726
Type: Neutral
Formula: C20H17N3O5
SMILES:   O(C)c1cc(C(=O)c2cn(nc2)C(=O)C(=O)Nc2ccc(cc2)C)c(O)cc1
InChI:   InChI=1/C20H17N3O5/c1-12-3-5-14(6-4-12)22-19(26)20(27)23-11-13(10-21-23)18(25)16-9-15(28-2)7-8-17(16)24/h3-11,24H,1-2H3,(H,22,26)

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)=130.933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.372 g/mol  logS: -4.33383  SlogP: 2.41562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0344852  Sterimol/B1: 2.41151  Sterimol/B2: 3.85893  Sterimol/B3: 3.95979
  Sterimol/B4: 6.92675  Sterimol/L: 20.7558 
 
 Surface and Volume Properties
  Accessible surface: 657.3  Positive charged surface: 395.989  Negative charged surface: 261.311  Volume: 346.125
  Hydrophobic surface: 460.628  Hydrophilic surface: 196.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.