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


ASINEX-ZINC04857021

 MMsINC code: MMs00385720
Type: Ionized
Formula: C24H33N6O+
SMILES:   O(C)c1ccccc1N1CC[NH+](CC1)C(CCC)c1nnnn1CCc1ccccc1
InChI:   InChI=1/C24H32N6O/c1-3-9-22(24-25-26-27-30(24)15-14-20-10-5-4-6-11-20)29-18-16-28(17-19-29)21-12-7-8-13-23(21)31-2/h4-8,10-13,22H,3,9,14-19H2,1-2H3/p+1/t22-/m1/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)=113.749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.569 g/mol  logS: -3.70289  SlogP: 2.53257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161837  Sterimol/B1: 2.12252  Sterimol/B2: 3.10107  Sterimol/B3: 6.80771
  Sterimol/B4: 9.35154  Sterimol/L: 18.6635 
 
 Surface and Volume Properties
  Accessible surface: 732.368  Positive charged surface: 487.895  Negative charged surface: 210.824  Volume: 438.375
  Hydrophobic surface: 658.666  Hydrophilic surface: 73.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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:


MMs00385719
ASINEX-ZINC04857021