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


CHEMDIV-ZINC02452507

 MMsINC code: MMs00875871
Type: Neutral
Formula: C26H28N5S+
SMILES:   s1c2CCCCc2c2c1nc(nc2N1CCN(CC1)c1[nH+]cccc1)Cc1ccccc1
InChI:   InChI=1/C26H27N5S/c1-2-8-19(9-3-1)18-22-28-25(24-20-10-4-5-11-21(20)32-26(24)29-22)31-16-14-30(15-17-31)23-12-6-7-13-27-23/h1-3,6-9,12-13H,4-5,10-11,14-18H2/p+1

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)=112.818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.611 g/mol  logS: -6.41422  SlogP: 4.30151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0871143  Sterimol/B1: 2.35189  Sterimol/B2: 2.74368  Sterimol/B3: 5.68303
  Sterimol/B4: 11.3798  Sterimol/L: 18.0611 
 
 Surface and Volume Properties
  Accessible surface: 731.152  Positive charged surface: 512.376  Negative charged surface: 214.44  Volume: 438.25
  Hydrophobic surface: 640.653  Hydrophilic surface: 90.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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:  
   

Ions/Tautomers related molecules


MMs00875872
CHEMDIV-ZINC02452507