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


ASINEX-ZINC03880466

 MMsINC code: MMs00291505
Type: Neutral
Formula: C19H23N3O4
SMILES:   O(CC(O)CN1CCN(CC1)c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChI:   InChI=1/C19H23N3O4/c23-18(15-26-19-4-2-1-3-5-19)14-20-10-12-21(13-11-20)16-6-8-17(9-7-16)22(24)25/h1-9,18,23H,10-15H2/t18-/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)=177.181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.41 g/mol  logS: -3.79143  SlogP: 2.1567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0205562  Sterimol/B1: 3.18748  Sterimol/B2: 3.77728  Sterimol/B3: 3.88654
  Sterimol/B4: 4.21632  Sterimol/L: 22.0394 
 
 Surface and Volume Properties
  Accessible surface: 630.894  Positive charged surface: 380.224  Negative charged surface: 250.67  Volume: 338.375
  Hydrophobic surface: 489.887  Hydrophilic surface: 141.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:  
   

Ions/Tautomers related molecules


MMs00291506
ASINEX-ZINC03880466