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


PUBCHEM-ZINC03687552

 MMsINC code: MMs03042109
Type: Ionized
Formula: C23H23Cl2N2O+
SMILES:   Clc1c2c([nH]c(-c3ccc4c(cccc4)c3OC)c2CCCC[NH3+])cc(Cl)c1
InChI:   InChI=1/C23H22Cl2N2O/c1-28-23-16-7-3-2-6-14(16)9-10-18(23)22-17(8-4-5-11-26)21-19(25)12-15(24)13-20(21)27-22/h2-3,6-7,9-10,12-13,27H,4-5,8,11,26H2,1H3/p+1

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)=74.1508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.356 g/mol  logS: -7.57234  SlogP: 5.86807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0970856  Sterimol/B1: 1.99  Sterimol/B2: 5.45732  Sterimol/B3: 6.9151
  Sterimol/B4: 7.73906  Sterimol/L: 15.195 
 
 Surface and Volume Properties
  Accessible surface: 674.964  Positive charged surface: 400.324  Negative charged surface: 262  Volume: 390.625
  Hydrophobic surface: 568.285  Hydrophilic surface: 106.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs03042108
PUBCHEM-ZINC03687552