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


ENAMINE-ZINC05262241

 MMsINC code: MMs01603587
Type: Ionized
Formula: C20H25F3N3O2+
SMILES:   FC(F)(F)c1ccc(nc1)N1CC[NH+](CC1)CC(O)COc1ccc(cc1)C
InChI:   InChI=1/C20H24F3N3O2/c1-15-2-5-18(6-3-15)28-14-17(27)13-25-8-10-26(11-9-25)19-7-4-16(12-24-19)20(21,22)23/h2-7,12,17,27H,8-11,13-14H2,1H3/p+1/t17-/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)=99.9008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.433 g/mol  logS: -3.5604  SlogP: 1.86512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0193413  Sterimol/B1: 3.14097  Sterimol/B2: 3.4457  Sterimol/B3: 3.70898
  Sterimol/B4: 4.07836  Sterimol/L: 22.8297 
 
 Surface and Volume Properties
  Accessible surface: 681.353  Positive charged surface: 439.209  Negative charged surface: 242.144  Volume: 367.875
  Hydrophobic surface: 505.617  Hydrophilic surface: 175.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01603586
ENAMINE-ZINC05262241