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


CHEMDIV-ZINC03958235

 MMsINC code: MMs00921730
Type: Ionized
Formula: C20H32N7OS+
SMILES:   s1c(nnc1-n1cccc1)N1CCC(CC1)C(=O)NCCC[NH+]1CCN(CC1)C
InChI:   InChI=1/C20H31N7OS/c1-24-13-15-25(16-14-24)8-4-7-21-18(28)17-5-11-27(12-6-17)20-23-22-19(29-20)26-9-2-3-10-26/h2-3,9-10,17H,4-8,11-16H2,1H3,(H,21,28)/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)=59.7202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.59 g/mol  logS: -2.61676  SlogP: -0.1182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418202  Sterimol/B1: 2.56758  Sterimol/B2: 3.0956  Sterimol/B3: 3.92823
  Sterimol/B4: 9.1477  Sterimol/L: 20.4703 
 
 Surface and Volume Properties
  Accessible surface: 739.948  Positive charged surface: 561.18  Negative charged surface: 178.768  Volume: 413.875
  Hydrophobic surface: 563.839  Hydrophilic surface: 176.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs00921729
CHEMDIV-ZINC03958235