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


CHEMBRIDGE-ZINC00081001

 MMsINC code: MMs00586622
Type: Neutral
Formula: C19H18N2O3
SMILES:   Oc1cc(Nc2c3c(ncc2C(OCC)=O)c(ccc3)C)ccc1
InChI:   InChI=1/C19H18N2O3/c1-3-24-19(23)16-11-20-17-12(2)6-4-9-15(17)18(16)21-13-7-5-8-14(22)10-13/h4-11,22H,3H2,1-2H3,(H,20,21)

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)=101.285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.364 g/mol  logS: -4.1012  SlogP: 4.16912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11843  Sterimol/B1: 2.2425  Sterimol/B2: 3.61531  Sterimol/B3: 4.2943
  Sterimol/B4: 10.9867  Sterimol/L: 13.9723 
 
 Surface and Volume Properties
  Accessible surface: 576.107  Positive charged surface: 388.056  Negative charged surface: 185.828  Volume: 312.125
  Hydrophobic surface: 452.216  Hydrophilic surface: 123.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules: no related molecules available.