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


PUBCHEM-ZINC05059841

 MMsINC code: MMs03194740
Type: Neutral
Formula: C19H20N2O4
SMILES:   O(CC(O)Cn1c2cc(C)c(cc2nc1)C)c1ccccc1C(O)=O
InChI:   InChI=1/C19H20N2O4/c1-12-7-16-17(8-13(12)2)21(11-20-16)9-14(22)10-25-18-6-4-3-5-15(18)19(23)24/h3-8,11,14,22H,9-10H2,1-2H3,(H,23,24)/t14-/m1/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)=90.1756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.379 g/mol  logS: -4.25801  SlogP: 3.05764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0948748  Sterimol/B1: 3.24564  Sterimol/B2: 4.49878  Sterimol/B3: 4.51735
  Sterimol/B4: 6.70887  Sterimol/L: 17.6577 
 
 Surface and Volume Properties
  Accessible surface: 607.008  Positive charged surface: 382.345  Negative charged surface: 224.662  Volume: 325.25
  Hydrophobic surface: 453.195  Hydrophilic surface: 153.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:  
   

Ions/Tautomers related molecules


MMs03194741
PUBCHEM-ZINC05059841