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


ENAMINE-ZINC05043663

 MMsINC code: MMs01578342
Type: Ionized
Formula: C20H19N2O4-
SMILES:   Oc1ccccc1C1N(N=C(C1)c1ccc(cc1)C)C(=O)CCC(=O)[O-]
InChI:   InChI=1/C20H20N2O4/c1-13-6-8-14(9-7-13)16-12-17(15-4-2-3-5-18(15)23)22(21-16)19(24)10-11-20(25)26/h2-9,17,23H,10-12H2,1H3,(H,25,26)/p-1/t17-/m1/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)=67.9771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.382 g/mol  logS: -3.89382  SlogP: 2.00392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118806  Sterimol/B1: 4.25189  Sterimol/B2: 4.2736  Sterimol/B3: 6.26461
  Sterimol/B4: 7.29377  Sterimol/L: 14.4779 
 
 Surface and Volume Properties
  Accessible surface: 621.953  Positive charged surface: 350.263  Negative charged surface: 271.69  Volume: 333.75
  Hydrophobic surface: 455.132  Hydrophilic surface: 166.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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:  
   
Parent related molecule:


MMs01578341
ENAMINE-ZINC05043663