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


ENAMINE-ZINC03337682

 MMsINC code: MMs01380944
Type: Ionized
Formula: C21H24FN4OS+
SMILES:   s1c2CCCc2c2c1nc(nc2Nc1cc(F)ccc1C)C[NH+]1CCOCC1
InChI:   InChI=1/C21H23FN4OS/c1-13-5-6-14(22)11-16(13)23-20-19-15-3-2-4-17(15)28-21(19)25-18(24-20)12-26-7-9-27-10-8-26/h5-6,11H,2-4,7-10,12H2,1H3,(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)=90.9963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.514 g/mol  logS: -5.48365  SlogP: 3.05256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103821  Sterimol/B1: 2.98293  Sterimol/B2: 4.46677  Sterimol/B3: 4.6655
  Sterimol/B4: 9.3127  Sterimol/L: 15.9144 
 
 Surface and Volume Properties
  Accessible surface: 644.694  Positive charged surface: 442.667  Negative charged surface: 196.455  Volume: 375.125
  Hydrophobic surface: 573.663  Hydrophilic surface: 71.031
 
 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:


MMs01380943
ENAMINE-ZINC03337682