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


ASINEX-ZINC04999719

 MMsINC code: MMs00428713
Type: Neutral
Formula: C18H23ClN2O3
SMILES:   Clc1cc(cc(OC)c1OCc1cccnc1)CNC(CC)CO
InChI:   InChI=1/C18H23ClN2O3/c1-3-15(11-22)21-10-14-7-16(19)18(17(8-14)23-2)24-12-13-5-4-6-20-9-13/h4-9,15,21-22H,3,10-12H2,1-2H3/t15-/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)=90.4925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.846 g/mol  logS: -2.79663  SlogP: 3.7159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0350838  Sterimol/B1: 2.47736  Sterimol/B2: 2.8079  Sterimol/B3: 4.1215
  Sterimol/B4: 7.83785  Sterimol/L: 18.4028 
 
 Surface and Volume Properties
  Accessible surface: 631.739  Positive charged surface: 452.046  Negative charged surface: 179.694  Volume: 337.625
  Hydrophobic surface: 520.15  Hydrophilic surface: 111.589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00428714
ASINEX-ZINC04999719