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


ENAMINE-ZINC04895855

 MMsINC code: MMs01562906
Type: Neutral
Formula: C19H19N3O5
SMILES:   O1c2cc(NC(=O)c3cc([N+](=O)[O-])c(N4CCCCC4)cc3)ccc2OC1
InChI:   InChI=1/C19H19N3O5/c23-19(20-14-5-7-17-18(11-14)27-12-26-17)13-4-6-15(16(10-13)22(24)25)21-8-2-1-3-9-21/h4-7,10-11H,1-3,8-9,12H2,(H,20,23)

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)=154.939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.377 g/mol  logS: -4.78176  SlogP: 3.5661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380058  Sterimol/B1: 3.36747  Sterimol/B2: 3.50596  Sterimol/B3: 3.88784
  Sterimol/B4: 6.34244  Sterimol/L: 19.378 
 
 Surface and Volume Properties
  Accessible surface: 596.505  Positive charged surface: 376.647  Negative charged surface: 219.858  Volume: 327.75
  Hydrophobic surface: 430.514  Hydrophilic surface: 165.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.