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


PUBCHEM-ZINC03738303

 MMsINC code: MMs03065264
Type: Ionized
Formula: C25H24ClN2O+
SMILES:   Clc1cc2c3c([nH]c2cc1)C([NH2+]CC3)c1ccc(OCCc2ccccc2)cc1
InChI:   InChI=1/C25H23ClN2O/c26-19-8-11-23-22(16-19)21-12-14-27-24(25(21)28-23)18-6-9-20(10-7-18)29-15-13-17-4-2-1-3-5-17/h1-11,16,24,27-28H,12-15H2/p+1/t24-/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)=69.1817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.933 g/mol  logS: -6.10962  SlogP: 4.74714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0716394  Sterimol/B1: 2.74793  Sterimol/B2: 4.61446  Sterimol/B3: 5.42869
  Sterimol/B4: 6.6679  Sterimol/L: 19.2367 
 
 Surface and Volume Properties
  Accessible surface: 711.818  Positive charged surface: 427.136  Negative charged surface: 279.529  Volume: 400
  Hydrophobic surface: 651.643  Hydrophilic surface: 60.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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: 0
  search links for this molecule:  
   
Parent related molecule:


MMs03065263
PUBCHEM-ZINC03738303