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


PUBCHEM-ZINC06494253

 MMsINC code: MMs03767129
Type: Ionized
Formula: C17H23F2N4O+
SMILES:   Fc1cc(F)ccc1C(O)(C([NH+]1CCCCC1)C)Cn1ncnc1
InChI:   InChI=1/C17H22F2N4O/c1-13(22-7-3-2-4-8-22)17(24,10-23-12-20-11-21-23)15-6-5-14(18)9-16(15)19/h5-6,9,11-13,24H,2-4,7-8,10H2,1H3/p+1/t13-,17+/m1/s1

Download   format file 
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)=48.5663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.394 g/mol  logS: -2.98757  SlogP: 1.4793  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.241504  Sterimol/B1: 2.29031  Sterimol/B2: 5.48439  Sterimol/B3: 5.67301
  Sterimol/B4: 6.58947  Sterimol/L: 12.8862 
 
 Surface and Volume Properties
  Accessible surface: 537.13  Positive charged surface: 375.708  Negative charged surface: 161.422  Volume: 315.375
  Hydrophobic surface: 450.503  Hydrophilic surface: 86.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03767128
PUBCHEM-ZINC06494253