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


ASINEX-ZINC04874322

 MMsINC code: MMs00391592
Type: Neutral
Formula: C20H23FN6O
SMILES:   Fc1ccc(cc1)C(N1CCN(CC1)CC=C)c1nnnn1Cc1occc1
InChI:   InChI=1/C20H23FN6O/c1-2-9-25-10-12-26(13-11-25)19(16-5-7-17(21)8-6-16)20-22-23-24-27(20)15-18-4-3-14-28-18/h2-8,14,19H,1,9-13,15H2/t19-/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)=91.2134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.443 g/mol  logS: -3.05805  SlogP: 2.7084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149118  Sterimol/B1: 3.01619  Sterimol/B2: 5.51401  Sterimol/B3: 5.97091
  Sterimol/B4: 8.51578  Sterimol/L: 14.846 
 
 Surface and Volume Properties
  Accessible surface: 628.154  Positive charged surface: 358.037  Negative charged surface: 237.665  Volume: 363.125
  Hydrophobic surface: 529.146  Hydrophilic surface: 99.008
 
 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:  
   

Ions/Tautomers related molecules


MMs00391593
ASINEX-ZINC04874322