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


ASINEX-ZINC00727368

 MMsINC code: MMs00155404
Type: Tautomer
Formula: C22H25ClN4
SMILES:   Clc1ccc(cc1)C=1N(c2n(C=1)c1c(n2)cccc1)CCCN(CC)CC
InChI:   InChI=1/C22H25ClN4/c1-3-25(4-2)14-7-15-26-21(17-10-12-18(23)13-11-17)16-27-20-9-6-5-8-19(20)24-22(26)27/h5-6,8-13,16H,3-4,7,14-15H2,1-2H3

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)=97.7924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.923 g/mol  logS: -5.97097  SlogP: 5.1972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128739  Sterimol/B1: 2.30549  Sterimol/B2: 2.6884  Sterimol/B3: 5.76441
  Sterimol/B4: 11.9972  Sterimol/L: 15.586 
 
 Surface and Volume Properties
  Accessible surface: 688.353  Positive charged surface: 408.357  Negative charged surface: 279.997  Volume: 381.25
  Hydrophobic surface: 605.185  Hydrophilic surface: 83.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs00155403
ASINEX-ZINC00727368