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


PUBCHEM-ZINC03694769

 MMsINC code: MMs03045430
Type: Ionized
Formula: C21H28F3N4+
SMILES:   FC(F)(F)c1cc(-n2nc(c3CCCCNc23)C2CCC[NH+](C2)CC)ccc1
InChI:   InChI=1/C21H27F3N4/c1-2-27-12-6-7-15(14-27)19-18-10-3-4-11-25-20(18)28(26-19)17-9-5-8-16(13-17)21(22,23)24/h5,8-9,13,15,25H,2-4,6-7,10-12,14H2,1H3/p+1/t15-/m1/s1

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)=80.6401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.477 g/mol  logS: -4.10607  SlogP: 3.73297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106615  Sterimol/B1: 2.16597  Sterimol/B2: 5.6515  Sterimol/B3: 5.81616
  Sterimol/B4: 8.18211  Sterimol/L: 15.4646 
 
 Surface and Volume Properties
  Accessible surface: 653.178  Positive charged surface: 432.442  Negative charged surface: 220.736  Volume: 375.5
  Hydrophobic surface: 487.829  Hydrophilic surface: 165.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03045429
PUBCHEM-ZINC03694769