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


PUBCHEM-ZINC03737492

 MMsINC code: MMs03064664
Type: Ionized
Formula: C25H24ClN2O2+
SMILES:   Clc1cc(OC)ccc1C1[NH2+]CCc2c1[nH]c1c2cc(OCc2ccccc2)cc1
InChI:   InChI=1/C25H23ClN2O2/c1-29-17-7-9-20(22(26)14-17)24-25-19(11-12-27-24)21-13-18(8-10-23(21)28-25)30-15-16-5-3-2-4-6-16/h2-10,13-14,24,27-28H,11-12,15H2,1H3/p+1/t24-/m0/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)=76.2331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.932 g/mol  logS: -6.09853  SlogP: 4.97967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045988  Sterimol/B1: 2.28163  Sterimol/B2: 3.65032  Sterimol/B3: 4.61135
  Sterimol/B4: 8.27695  Sterimol/L: 21.7634 
 
 Surface and Volume Properties
  Accessible surface: 718.239  Positive charged surface: 457.885  Negative charged surface: 256.165  Volume: 407.375
  Hydrophobic surface: 648.71  Hydrophilic surface: 69.529
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03064663
PUBCHEM-ZINC03737492