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


PUBCHEM-ZINC01843616

 MMsINC code: MMs02822664
Type: Neutral
Formula: C20H24ClNO
SMILES:   Clc1cc2c(CCc3c(cccc3)C2(O)CCCN(C)C)cc1
InChI:   InChI=1/C20H24ClNO/c1-22(2)13-5-12-20(23)18-7-4-3-6-15(18)8-9-16-10-11-17(21)14-19(16)20/h3-4,6-7,10-11,14,23H,5,8-9,12-13H2,1-2H3/t20-/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)=119.603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.871 g/mol  logS: -4.80532  SlogP: 4.32774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.347963  Sterimol/B1: 3.59805  Sterimol/B2: 4.7439  Sterimol/B3: 6.03781
  Sterimol/B4: 7.38659  Sterimol/L: 12.1681 
 
 Surface and Volume Properties
  Accessible surface: 561.349  Positive charged surface: 371.05  Negative charged surface: 190.3  Volume: 330.25
  Hydrophobic surface: 525.119  Hydrophilic surface: 36.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02822665
PUBCHEM-ZINC01843616