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


PUBCHEM-ZINC00969920

MMsINC code: MMs02746412

Type: Ionized
Formula: C20H19N2O3-
SMILES:   O=C(Nc1ccc(Nc2ccccc2)cc1)C1CC=CCC1C(=O)[O-]
InChI:   InChI=1/C20H20N2O3/c23-19(17-8-4-5-9-18(17)20(24)25)22-16-12-10-15(11-13-16)21-14-6-2-1-3-7-14/h1-7,10-13,17-18,21H,8-9H2,(H,22,23)(H,24,25)/p-1/t17-,18+/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)=36.4785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.383 g/mol  logS: -3.39504  SlogP: 2.701  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0413948  Sterimol/B1: 3.70752  Sterimol/B2: 3.82928  Sterimol/B3: 4.14642
  Sterimol/B4: 5.46012  Sterimol/L: 17.783 
 
 Surface and Volume Properties
  Accessible surface: 590.029  Positive charged surface: 345.186  Negative charged surface: 244.843  Volume: 327.25
  Hydrophobic surface: 461.847  Hydrophilic surface: 128.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs02746411
PUBCHEM-ZINC00969920