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


MAYBRIDGE-ZINC02141878

 MMsINC code: MMs02158227
Type: Ionized
Formula: C17H20F4N3O2+
SMILES:   Fc1ccc(OCC(O)C[NH2+]CCNc2ncccc2C(F)(F)F)cc1
InChI:   InChI=1/C17H19F4N3O2/c18-12-3-5-14(6-4-12)26-11-13(25)10-22-8-9-24-16-15(17(19,20)21)2-1-7-23-16/h1-7,13,22,25H,8-11H2,(H,23,24)/p+1/t13-/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)=62.8716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.358 g/mol  logS: -2.97072  SlogP: 1.9662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0185257  Sterimol/B1: 2.65114  Sterimol/B2: 3.27013  Sterimol/B3: 3.92699
  Sterimol/B4: 5.60817  Sterimol/L: 21.1842 
 
 Surface and Volume Properties
  Accessible surface: 639.373  Positive charged surface: 386.911  Negative charged surface: 252.462  Volume: 324.375
  Hydrophobic surface: 459.621  Hydrophilic surface: 179.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs02158226
MAYBRIDGE-ZINC02141878