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


CHEMDIV-ZINC00425641

 MMsINC code: MMs00851180
Type: Ionized
Formula: C17H20N3O5+
SMILES:   o1nc(cc1-c1cc2OCOc2cc1)C(=O)NCC[NH+]1CCOCC1
InChI:   InChI=1/C17H19N3O5/c21-17(18-3-4-20-5-7-22-8-6-20)13-10-15(25-19-13)12-1-2-14-16(9-12)24-11-23-14/h1-2,9-10H,3-8,11H2,(H,18,21)/p+1

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)=72.0049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.363 g/mol  logS: -2.84554  SlogP: -0.2848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0283315  Sterimol/B1: 2.7354  Sterimol/B2: 3.46942  Sterimol/B3: 3.53473
  Sterimol/B4: 4.8756  Sterimol/L: 20.4916 
 
 Surface and Volume Properties
  Accessible surface: 604.822  Positive charged surface: 437.748  Negative charged surface: 167.074  Volume: 316.875
  Hydrophobic surface: 436.986  Hydrophilic surface: 167.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs00851179
CHEMDIV-ZINC00425641