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


IBS-ZINC05235331

 MMsINC code: MMs01932954
Type: Tautomer
Formula: C19H21N3O4
SMILES:   o1cccc1C\1N(CCCN(C)C)C(=O)C(=O)/C/1=C(\O)/c1ccncc1
InChI:   InChI=1/C19H21N3O4/c1-21(2)10-4-11-22-16(14-5-3-12-26-14)15(18(24)19(22)25)17(23)13-6-8-20-9-7-13/h3,5-9,12,16,23H,4,10-11H2,1-2H3/b17-15+/t16-/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)=80.1766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.394 g/mol  logS: -2.45569  SlogP: 2.1435  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0815133  Sterimol/B1: 2.27361  Sterimol/B2: 3.88926  Sterimol/B3: 5.35129
  Sterimol/B4: 6.88882  Sterimol/L: 16.9581 
 
 Surface and Volume Properties
  Accessible surface: 607.104  Positive charged surface: 453.978  Negative charged surface: 153.126  Volume: 338.125
  Hydrophobic surface: 487.402  Hydrophilic surface: 119.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  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:


MMs01932952
IBS-ZINC05235331