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


PUBCHEM-ZINC06870158

 MMsINC code: MMs03883961
Type: Neutral
Formula: C20H20N2O3
SMILES:   o1c(ccc1CNCc1cccnc1)-c1ccc(cc1)C(OCC)=O
InChI:   InChI=1/C20H20N2O3/c1-2-24-20(23)17-7-5-16(6-8-17)19-10-9-18(25-19)14-22-13-15-4-3-11-21-12-15/h3-12,22H,2,13-14H2,1H3

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)=70.2191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.391 g/mol  logS: -4.49083  SlogP: 4.3409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040744  Sterimol/B1: 2.65918  Sterimol/B2: 4.699  Sterimol/B3: 4.7711
  Sterimol/B4: 5.27239  Sterimol/L: 20.9351 
 
 Surface and Volume Properties
  Accessible surface: 652.725  Positive charged surface: 438.327  Negative charged surface: 214.398  Volume: 333.75
  Hydrophobic surface: 542.51  Hydrophilic surface: 110.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03883962
PUBCHEM-ZINC06870158