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


CHEMDIV-ZINC04178839

 MMsINC code: MMs00931049
Type: Neutral
Formula: C22H24ClN3O2
SMILES:   Clc1ccc(cc1)C(N1CCN(CC1)CCO)c1ccc2c(nccc2)c1O
InChI:   InChI=1/C22H24ClN3O2/c23-18-6-3-17(4-7-18)21(26-12-10-25(11-13-26)14-15-27)19-8-5-16-2-1-9-24-20(16)22(19)28/h1-9,21,27-28H,10-15H2/t21-/m0/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)=140.246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.906 g/mol  logS: -3.8293  SlogP: 3.3886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117589  Sterimol/B1: 2.21493  Sterimol/B2: 4.06733  Sterimol/B3: 4.12088
  Sterimol/B4: 10.5773  Sterimol/L: 16.6616 
 
 Surface and Volume Properties
  Accessible surface: 647.391  Positive charged surface: 430.304  Negative charged surface: 211.668  Volume: 374.625
  Hydrophobic surface: 547.662  Hydrophilic surface: 99.729
 
 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


MMs00931050
CHEMDIV-ZINC04178839