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


ASINEX-ZINC04230817

MMsINC code: MMs00320251

Type: Tautomer
Formula: C23H30ClN5
SMILES:   Clc1ccccc1CN(C(C(C)C)c1nnnn1C(C)(C)C)Cc1ccccc1
InChI:   InChI=1/C23H30ClN5/c1-17(2)21(22-25-26-27-29(22)23(3,4)5)28(15-18-11-7-6-8-12-18)16-19-13-9-10-14-20(19)24/h6-14,17,21H,15-16H2,1-5H3/t21-/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)=141.199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.981 g/mol  logS: -4.91521  SlogP: 6.4208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.237975  Sterimol/B1: 2.67763  Sterimol/B2: 4.84319  Sterimol/B3: 5.81924
  Sterimol/B4: 7.37192  Sterimol/L: 13.6565 
 
 Surface and Volume Properties
  Accessible surface: 604.84  Positive charged surface: 342.675  Negative charged surface: 231.207  Volume: 405.875
  Hydrophobic surface: 512.084  Hydrophilic surface: 92.756
 
 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: 1  Oprea's lead like rule: 1

  search links for this molecule:  
   
Parent related molecule:


MMs00320250
ASINEX-ZINC04230817