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


ASINEX-ZINC04413536

 MMsINC code: MMs00334301
Type: Ionized
Formula: C21H22ClN2O2+
SMILES:   Clc1cc(cc(OC)c1OCc1ccccc1)C[NH2+]Cc1cccnc1
InChI:   InChI=1/C21H21ClN2O2/c1-25-20-11-18(14-24-13-17-8-5-9-23-12-17)10-19(22)21(20)26-15-16-6-3-2-4-7-16/h2-12,24H,13-15H2,1H3/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)=82.3308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.872 g/mol  logS: -4.2137  SlogP: 4.3854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594033  Sterimol/B1: 2.27323  Sterimol/B2: 4.03445  Sterimol/B3: 4.21457
  Sterimol/B4: 8.3489  Sterimol/L: 19.5916 
 
 Surface and Volume Properties
  Accessible surface: 669.241  Positive charged surface: 449.032  Negative charged surface: 220.208  Volume: 365.5
  Hydrophobic surface: 608.214  Hydrophilic surface: 61.027
 
 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:


MMs00334300
ASINEX-ZINC04413536