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


ENAMINE-ZINC05603460

 MMsINC code: MMs01626823
Type: Neutral
Formula: C20H19ClN2O2
SMILES:   Clc1ccc(cc1)C(N1CCOCC1)c1ccc2c(nccc2)c1O
InChI:   InChI=1/C20H19ClN2O2/c21-16-6-3-15(4-7-16)19(23-10-12-25-13-11-23)17-8-5-14-2-1-9-22-18(14)20(17)24/h1-9,19,24H,10-13H2/t19-/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)=122.334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.837 g/mol  logS: -4.27659  SlogP: 4.1109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180471  Sterimol/B1: 3.84399  Sterimol/B2: 4.51117  Sterimol/B3: 5.7429
  Sterimol/B4: 7.46401  Sterimol/L: 14.4533 
 
 Surface and Volume Properties
  Accessible surface: 577.423  Positive charged surface: 366.438  Negative charged surface: 205.449  Volume: 327.75
  Hydrophobic surface: 511.014  Hydrophilic surface: 66.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01626824
ENAMINE-ZINC05603460