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


ASINEX-ZINC04861279

 MMsINC code: MMs00387969
Type: Neutral
Formula: C25H34ClN3O
SMILES:   Clc1nc2c(cc1CN(C(=O)NC1CCCCC1)C1CCCCC1)cc(cc2C)C
InChI:   InChI=1/C25H34ClN3O/c1-17-13-18(2)23-19(14-17)15-20(24(26)28-23)16-29(22-11-7-4-8-12-22)25(30)27-21-9-5-3-6-10-21/h13-15,21-22H,3-12,16H2,1-2H3,(H,27,30)

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)=68.4699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.02 g/mol  logS: -6.477  SlogP: 6.94844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131843  Sterimol/B1: 3.81316  Sterimol/B2: 4.25857  Sterimol/B3: 4.53693
  Sterimol/B4: 8.58655  Sterimol/L: 15.7653 
 
 Surface and Volume Properties
  Accessible surface: 696.449  Positive charged surface: 476.979  Negative charged surface: 215.269  Volume: 430.875
  Hydrophobic surface: 653.888  Hydrophilic surface: 42.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:  
   

Ions/Tautomers related molecules: no related molecules available.