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


PUBCHEM-ZINC03741631

 MMsINC code: MMs03067030
Type: Neutral
Formula: C23H29ClN2O2
SMILES:   Clc1ccc2c([nH]c(-c3cc(OCC)c(OCC)cc3)c2CCCCN)c1C
InChI:   InChI=1/C23H29ClN2O2/c1-4-27-20-12-9-16(14-21(20)28-5-2)23-17(8-6-7-13-25)18-10-11-19(24)15(3)22(18)26-23/h9-12,14,26H,4-8,13,25H2,1-3H3

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)=79.7347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.95 g/mol  logS: -5.84983  SlogP: 5.87549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184624  Sterimol/B1: 2.60714  Sterimol/B2: 6.10033  Sterimol/B3: 6.67067
  Sterimol/B4: 7.56541  Sterimol/L: 17.6669 
 
 Surface and Volume Properties
  Accessible surface: 731.403  Positive charged surface: 493.728  Negative charged surface: 233.306  Volume: 403.375
  Hydrophobic surface: 591.642  Hydrophilic surface: 139.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03067031
PUBCHEM-ZINC03741631