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


ANALYTICONDISCOVERY-ZINC05397213

 MMsINC code: MMs00035989
Type: Neutral
Formula: C19H20N2O4
SMILES:   O1C2C(OCC2OCc2ccccc2)C(NC(=O)c2ncccc2)C1
InChI:   InChI=1/C19H20N2O4/c22-19(14-8-4-5-9-20-14)21-15-11-24-18-16(12-25-17(15)18)23-10-13-6-2-1-3-7-13/h1-9,15-18H,10-12H2,(H,21,22)/t15-,16+,17+,18+/m0/s1

Download   format file 
Drug Similarity  |  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)=123.492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.379 g/mol  logS: -2.91929  SlogP: 1.8294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0511989  Sterimol/B1: 2.29474  Sterimol/B2: 3.60489  Sterimol/B3: 3.72271
  Sterimol/B4: 6.60555  Sterimol/L: 19.4109 
 
 Surface and Volume Properties
  Accessible surface: 619.037  Positive charged surface: 421.622  Negative charged surface: 197.415  Volume: 322
  Hydrophobic surface: 526.673  Hydrophilic surface: 92.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.