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


CHEMDIV-ZINC01166015

 MMsINC code: MMs00863582
Type: Ionized
Formula: C21H21F2N2O3+
SMILES:   Fc1ccc(cc1)C1N(CC[NH+](C)C)C(=O)C(=O)C1C(=O)c1ccc(F)cc1
InChI:   InChI=1/C21H20F2N2O3/c1-24(2)11-12-25-18(13-3-7-15(22)8-4-13)17(20(27)21(25)28)19(26)14-5-9-16(23)10-6-14/h3-10,17-18H,11-12H2,1-2H3/p+1/t17-,18-/m0/s1

Download   format file 
Drug Similarity  |  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)=80.5196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.406 g/mol  logS: -4.2244  SlogP: 1.1563  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114731  Sterimol/B1: 2.56176  Sterimol/B2: 5.34235  Sterimol/B3: 5.45489
  Sterimol/B4: 6.35916  Sterimol/L: 16.7485 
 
 Surface and Volume Properties
  Accessible surface: 620.543  Positive charged surface: 376.959  Negative charged surface: 243.584  Volume: 358.875
  Hydrophobic surface: 466.112  Hydrophilic surface: 154.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00863581
CHEMDIV-ZINC01166015