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


ASINEX-ZINC04873483

 MMsINC code: MMs00391237
Type: Tautomer
Formula: C18H25FN6
SMILES:   Fc1ccc(cc1)Cn1nnnc1C(N1CCN(CC1)CC=C)CC
InChI:   InChI=1/C18H25FN6/c1-3-9-23-10-12-24(13-11-23)17(4-2)18-20-21-22-25(18)14-15-5-7-16(19)8-6-15/h3,5-8,17H,1,4,9-14H2,2H3/t17-/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)=96.8017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.438 g/mol  logS: -2.06756  SlogP: 2.4771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18293  Sterimol/B1: 2.51478  Sterimol/B2: 2.56393  Sterimol/B3: 6.6587
  Sterimol/B4: 9.51541  Sterimol/L: 14.3086 
 
 Surface and Volume Properties
  Accessible surface: 588.975  Positive charged surface: 355.797  Negative charged surface: 200.756  Volume: 338.25
  Hydrophobic surface: 467.244  Hydrophilic surface: 121.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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:


MMs00391236
ASINEX-ZINC04873483