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


ASINEX-ZINC04847666

 MMsINC code: MMs00377713
Type: Tautomer
Formula: C19H26FN5
SMILES:   Fc1ccc(cc1)C(N1CCC(CC1)C)c1nnnn1C1CCCC1
InChI:   InChI=1/C19H26FN5/c1-14-10-12-24(13-11-14)18(15-6-8-16(20)9-7-15)19-21-22-23-25(19)17-4-2-3-5-17/h6-9,14,17-18H,2-5,10-13H2,1H3/t18-/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)=58.0519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.45 g/mol  logS: -3.22091  SlogP: 3.9396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124813  Sterimol/B1: 2.57131  Sterimol/B2: 3.22783  Sterimol/B3: 4.90241
  Sterimol/B4: 9.71019  Sterimol/L: 15.0285 
 
 Surface and Volume Properties
  Accessible surface: 589.133  Positive charged surface: 382.75  Negative charged surface: 173.034  Volume: 338.125
  Hydrophobic surface: 546.705  Hydrophilic surface: 42.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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:


MMs00377712
ASINEX-ZINC04847666