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


ENAMINE-ZINC06652563

 MMsINC code: MMs01693063
Type: Neutral
Formula: C18H20F3N2O3+
SMILES:   FC(F)(F)Oc1ccc(cc1)C(=O)NCC([NH+]1CCCC1)c1occc1
InChI:   InChI=1/C18H19F3N2O3/c19-18(20,21)26-14-7-5-13(6-8-14)17(24)22-12-15(16-4-3-11-25-16)23-9-1-2-10-23/h3-8,11,15H,1-2,9-10,12H2,(H,22,24)/p+1/t15-/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)=50.9373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.363 g/mol  logS: -4.66569  SlogP: 2.8434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0576205  Sterimol/B1: 2.34836  Sterimol/B2: 2.87416  Sterimol/B3: 4.33171
  Sterimol/B4: 8.17375  Sterimol/L: 17.7278 
 
 Surface and Volume Properties
  Accessible surface: 602.159  Positive charged surface: 338.103  Negative charged surface: 264.055  Volume: 329.25
  Hydrophobic surface: 426.5  Hydrophilic surface: 175.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:  
   

Ions/Tautomers related molecules


MMs01693064
ENAMINE-ZINC06652563