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


IFLAB-ZINC02966346

 MMsINC code: MMs02004056
Type: Neutral
Formula: C21H23F2N2O3+
SMILES:   FC(F)Oc1ccc(cc1)C1(O)N2C(=[N+](C1)c1ccc(OC)cc1)CCCC2
InChI:   InChI=1/C21H23F2N2O3/c1-27-17-11-7-16(8-12-17)24-14-21(26,25-13-3-2-4-19(24)25)15-5-9-18(10-6-15)28-20(22)23/h5-12,20,26H,2-4,13-14H2,1H3/q+1/t21-/m1/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)=115.172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.422 g/mol  logS: -3.83446  SlogP: 4.4153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.22695  Sterimol/B1: 3.17604  Sterimol/B2: 3.76549  Sterimol/B3: 5.17069
  Sterimol/B4: 7.98019  Sterimol/L: 15.6603 
 
 Surface and Volume Properties
  Accessible surface: 620.436  Positive charged surface: 412.008  Negative charged surface: 208.429  Volume: 356.125
  Hydrophobic surface: 478.486  Hydrophilic surface: 141.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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:  
   

Ions/Tautomers related molecules: no related molecules available.