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


PUBCHEM-ZINC03686307

 MMsINC code: MMs03041552
Type: Neutral
Formula: C19H23ClN2O
SMILES:   Clc1cc(ccc1)C(N1CCCNCC1)c1cc(OC)ccc1
InChI:   InChI=1/C19H23ClN2O/c1-23-18-8-3-6-16(14-18)19(15-5-2-7-17(20)13-15)22-11-4-9-21-10-12-22/h2-3,5-8,13-14,19,21H,4,9-12H2,1H3/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)=98.9714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.859 g/mol  logS: -3.92645  SlogP: 3.8288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174544  Sterimol/B1: 3.10181  Sterimol/B2: 4.73773  Sterimol/B3: 5.48174
  Sterimol/B4: 7.44915  Sterimol/L: 14.3108 
 
 Surface and Volume Properties
  Accessible surface: 566.999  Positive charged surface: 386.158  Negative charged surface: 180.841  Volume: 325.75
  Hydrophobic surface: 528.026  Hydrophilic surface: 38.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03041553
PUBCHEM-ZINC03686307