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


PUBCHEM-ZINC03629928

 MMsINC code: MMs03027078
Type: Neutral
Formula: C20H25ClN2O2
SMILES:   Clc1cc(ccc1OCC(=O)NCCN(CC)CC)-c1ccccc1
InChI:   InChI=1/C20H25ClN2O2/c1-3-23(4-2)13-12-22-20(24)15-25-19-11-10-17(14-18(19)21)16-8-6-5-7-9-16/h5-11,14H,3-4,12-13,15H2,1-2H3,(H,22,24)

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)=97.0353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.885 g/mol  logS: -5.32081  SlogP: 3.8438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0184099  Sterimol/B1: 2.82606  Sterimol/B2: 3.94818  Sterimol/B3: 4.38945
  Sterimol/B4: 5.73698  Sterimol/L: 21.7564 
 
 Surface and Volume Properties
  Accessible surface: 681.916  Positive charged surface: 401.686  Negative charged surface: 269.37  Volume: 360
  Hydrophobic surface: 581.66  Hydrophilic surface: 100.256
 
 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


MMs03027079
PUBCHEM-ZINC03629928