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


ASINEX-ZINC04230570

 MMsINC code: MMs00319740
Type: Tautomer
Formula: C18H24ClN5
SMILES:   Clc1ccc(cc1)C(N1CCCC1)c1nnnn1C1CCCCC1
InChI:   InChI=1/C18H24ClN5/c19-15-10-8-14(9-11-15)17(23-12-4-5-13-23)18-20-21-22-24(18)16-6-2-1-3-7-16/h8-11,16-17H,1-7,12-13H2/t17-/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)=52.0426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.878 g/mol  logS: -3.45845  SlogP: 4.2079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167562  Sterimol/B1: 2.70234  Sterimol/B2: 5.26221  Sterimol/B3: 6.06906
  Sterimol/B4: 7.85343  Sterimol/L: 13.14 
 
 Surface and Volume Properties
  Accessible surface: 581.859  Positive charged surface: 348.724  Negative charged surface: 200.158  Volume: 335.25
  Hydrophobic surface: 553.375  Hydrophilic surface: 28.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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:


MMs00319739
ASINEX-ZINC04230570