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


ENAMINE-ZINC03477152

 MMsINC code: MMs01463999
Type: Ionized
Formula: C21H26N5OS+
SMILES:   s1c2CCCc2c2c1nc(nc2NCCC[NH+]1CCOCC1)-c1cccnc1
InChI:   InChI=1/C21H25N5OS/c1-5-16-17(6-1)28-21-18(16)20(23-8-3-9-26-10-12-27-13-11-26)24-19(25-21)15-4-2-7-22-14-15/h2,4,7,14H,1,3,5-6,8-13H2,(H,23,24,25)/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)=78.8098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.539 g/mol  logS: -5.02825  SlogP: 1.95904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0270822  Sterimol/B1: 3.16997  Sterimol/B2: 3.30779  Sterimol/B3: 3.54239
  Sterimol/B4: 11.5864  Sterimol/L: 17.5363 
 
 Surface and Volume Properties
  Accessible surface: 688.328  Positive charged surface: 536.527  Negative charged surface: 141.503  Volume: 383.375
  Hydrophobic surface: 589.731  Hydrophilic surface: 98.597
 
 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:


MMs01463998
ENAMINE-ZINC03477152