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


ASINEX-ZINC04999722

 MMsINC code: MMs00428720
Type: Ionized
Formula: C21H21ClFN2O2+
SMILES:   Clc1cc(cc(OC)c1OCc1cccnc1)C[NH2+]Cc1ccc(F)cc1
InChI:   InChI=1/C21H20ClFN2O2/c1-26-20-10-17(13-25-11-15-4-6-18(23)7-5-15)9-19(22)21(20)27-14-16-3-2-8-24-12-16/h2-10,12,25H,11,13-14H2,1H3/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)=81.4949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.862 g/mol  logS: -4.50868  SlogP: 4.5245  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0668306  Sterimol/B1: 2.2402  Sterimol/B2: 2.87952  Sterimol/B3: 5.54543
  Sterimol/B4: 8.14202  Sterimol/L: 19.9653 
 
 Surface and Volume Properties
  Accessible surface: 680.162  Positive charged surface: 430.239  Negative charged surface: 249.922  Volume: 369
  Hydrophobic surface: 618.312  Hydrophilic surface: 61.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs00428719
ASINEX-ZINC04999722