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


PUBCHEM-ZINC02181922

 MMsINC code: MMs02882434
Type: Neutral
Formula: C20H28ClN3O2
SMILES:   Clc1ncc(cc1)COc1ccc(cc1OC)CNCCN(CC)CC
InChI:   InChI=1/C20H28ClN3O2/c1-4-24(5-2)11-10-22-13-16-6-8-18(19(12-16)25-3)26-15-17-7-9-20(21)23-14-17/h6-9,12,14,22H,4-5,10-11,13,15H2,1-3H3

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)=88.7764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.916 g/mol  logS: -3.33376  SlogP: 4.2868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0444818  Sterimol/B1: 2.19137  Sterimol/B2: 3.2377  Sterimol/B3: 4.34491
  Sterimol/B4: 8.53642  Sterimol/L: 22.4942 
 
 Surface and Volume Properties
  Accessible surface: 723.98  Positive charged surface: 499.445  Negative charged surface: 224.535  Volume: 377.375
  Hydrophobic surface: 619.087  Hydrophilic surface: 104.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs02882435
PUBCHEM-ZINC02181922