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


PUBCHEM-ZINC06116440

 MMsINC code: MMs03545402
Type: Ionized
Formula: C23H26ClN4O+
SMILES:   Clc1ccc(cc1)C(OCC[NH+]1CCN(CC1)c1ncccn1)c1ccccc1
InChI:   InChI=1/C23H25ClN4O/c24-21-9-7-20(8-10-21)22(19-5-2-1-3-6-19)29-18-17-27-13-15-28(16-14-27)23-25-11-4-12-26-23/h1-12,22H,13-18H2/p+1/t22-/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)=86.7196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.941 g/mol  logS: -5.25196  SlogP: 2.7366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113215  Sterimol/B1: 2.92987  Sterimol/B2: 2.9607  Sterimol/B3: 5.27461
  Sterimol/B4: 9.49001  Sterimol/L: 18.7384 
 
 Surface and Volume Properties
  Accessible surface: 687.803  Positive charged surface: 469.822  Negative charged surface: 217.981  Volume: 405.75
  Hydrophobic surface: 633.059  Hydrophilic surface: 54.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1
  search links for this molecule:  
   
Parent related molecule:


MMs03545401
PUBCHEM-ZINC06116440