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


PUBCHEM-ZINC03738103

 MMsINC code: MMs03065135
Type: Neutral
Formula: C21H23ClN2O
SMILES:   Clc1cc2c3c([nH]c2cc1)C(NCC3)c1ccc(OCCCC)cc1
InChI:   InChI=1/C21H23ClN2O/c1-2-3-12-25-16-7-4-14(5-8-16)20-21-17(10-11-23-20)18-13-15(22)6-9-19(18)24-21/h4-9,13,20,23-24H,2-3,10-12H2,1H3/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)=60.3127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.881 g/mol  logS: -5.34884  SlogP: 5.33077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0806357  Sterimol/B1: 3.02176  Sterimol/B2: 4.86939  Sterimol/B3: 5.40098
  Sterimol/B4: 6.29555  Sterimol/L: 18.8719 
 
 Surface and Volume Properties
  Accessible surface: 638.059  Positive charged surface: 405.278  Negative charged surface: 227.135  Volume: 350
  Hydrophobic surface: 573.016  Hydrophilic surface: 65.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03065136
PUBCHEM-ZINC03738103