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


ENAMINE-ZINC05827028

 MMsINC code: MMs01641380
Type: Ionized
Formula: C22H20N3O4-
SMILES:   O(C)c1ccc(cc1)-c1n[nH]cc1CN(Cc1ccccc1)C(=O)\C=C\C(=O)[O-]
InChI:   InChI=1/C22H21N3O4/c1-29-19-9-7-17(8-10-19)22-18(13-23-24-22)15-25(20(26)11-12-21(27)28)14-16-5-3-2-4-6-16/h2-13H,14-15H2,1H3,(H,23,24)(H,27,28)/p-1/b12-11+

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)=54.0138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.419 g/mol  logS: -4.83663  SlogP: 2.453  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.320834  Sterimol/B1: 2.75233  Sterimol/B2: 4.23621  Sterimol/B3: 8.17896
  Sterimol/B4: 8.5495  Sterimol/L: 14.7865 
 
 Surface and Volume Properties
  Accessible surface: 659.009  Positive charged surface: 372.268  Negative charged surface: 286.74  Volume: 375.375
  Hydrophobic surface: 441.619  Hydrophilic surface: 217.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 2  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:  
   
Parent related molecule:


MMs01641379
ENAMINE-ZINC05827028