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


ASINEX-ZINC04399943

 MMsINC code: MMs00332843
Type: Tautomer
Formula: C20H23FN4
SMILES:   Fc1cc2nnn(c2cc1)C1CCN(CC1)Cc1cc(ccc1C)C
InChI:   InChI=1/C20H23FN4/c1-14-3-4-15(2)16(11-14)13-24-9-7-18(8-10-24)25-20-6-5-17(21)12-19(20)22-23-25/h3-6,11-12,18H,7-10,13H2,1-2H3

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)=58.077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.43 g/mol  logS: -4.51166  SlogP: 4.38624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0890263  Sterimol/B1: 2.11807  Sterimol/B2: 3.84678  Sterimol/B3: 4.07161
  Sterimol/B4: 7.60127  Sterimol/L: 17.3029 
 
 Surface and Volume Properties
  Accessible surface: 597.375  Positive charged surface: 358.338  Negative charged surface: 239.037  Volume: 334.375
  Hydrophobic surface: 540.749  Hydrophilic surface: 56.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs00332842
ASINEX-ZINC04399943