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


CHEMDIV-ZINC07006080

 MMsINC code: MMs01071231
Type: Ionized
Formula: C21H33N6OS+
SMILES:   s1c(nnc1-n1cccc1C(=O)NCCC[NH+](C)C1CCCCC1)N1CCCC1
InChI:   InChI=1/C21H32N6OS/c1-25(17-9-3-2-4-10-17)13-8-12-22-19(28)18-11-7-16-27(18)21-24-23-20(29-21)26-14-5-6-15-26/h7,11,16-17H,2-6,8-10,12-15H2,1H3,(H,22,28)/p+1

Download   format file 
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)=28.6513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.602 g/mol  logS: -4.41117  SlogP: 1.8963  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349652  Sterimol/B1: 3.70171  Sterimol/B2: 4.12096  Sterimol/B3: 5.54141
  Sterimol/B4: 7.56841  Sterimol/L: 21.2463 
 
 Surface and Volume Properties
  Accessible surface: 752.374  Positive charged surface: 563.055  Negative charged surface: 189.319  Volume: 418.75
  Hydrophobic surface: 600.764  Hydrophilic surface: 151.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs01071230
CHEMDIV-ZINC07006080