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


PUBCHEM-ZINC05979261

 MMsINC code: MMs03474648
Type: Tautomer
Formula: C20H23N3O4
SMILES:   o1cccc1C\1N(CCN(CC)CC)C(=O)C(=O)/C/1=C(\O)/c1ccncc1
InChI:   InChI=1/C20H23N3O4/c1-3-22(4-2)11-12-23-17(15-6-5-13-27-15)16(19(25)20(23)26)18(24)14-7-9-21-10-8-14/h5-10,13,17,24H,3-4,11-12H2,1-2H3/b18-16+/t17-/m0/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)=80.4631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.421 g/mol  logS: -2.90834  SlogP: 2.5336  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.139787  Sterimol/B1: 2.3633  Sterimol/B2: 3.78899  Sterimol/B3: 6.31028
  Sterimol/B4: 6.62169  Sterimol/L: 16.7117 
 
 Surface and Volume Properties
  Accessible surface: 640.971  Positive charged surface: 430.449  Negative charged surface: 210.522  Volume: 353.875
  Hydrophobic surface: 479.247  Hydrophilic surface: 161.724
 
 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:


MMs03474646
PUBCHEM-ZINC05979261