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


MAYBRIDGE-ZINC04299457

 MMsINC code: MMs02163222
Type: Ionized
Formula: C18H21F3N5O+
SMILES:   FC(F)(F)c1nc(ncc1)NCC[NH2+]CC(O)Cn1c2c(cccc2)cc1
InChI:   InChI=1/C18H20F3N5O/c19-18(20,21)16-5-7-23-17(25-16)24-9-8-22-11-14(27)12-26-10-6-13-3-1-2-4-15(13)26/h1-7,10,14,22,27H,8-9,11-12H2,(H,23,24,25)/p+1/t14-/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)=48.1108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.394 g/mol  logS: -3.41367  SlogP: 2.0644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404365  Sterimol/B1: 2.35788  Sterimol/B2: 3.2388  Sterimol/B3: 4.30957
  Sterimol/B4: 6.73852  Sterimol/L: 20.6551 
 
 Surface and Volume Properties
  Accessible surface: 658.644  Positive charged surface: 403.621  Negative charged surface: 250.365  Volume: 342.625
  Hydrophobic surface: 430.349  Hydrophilic surface: 228.295
 
 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:


MMs02163221
MAYBRIDGE-ZINC04299457