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


ASINEX-ZINC04847922

 MMsINC code: MMs00378253
Type: Neutral
Formula: C20H23FN6O
SMILES:   Fc1ccc(cc1)Cn1nnnc1C(N1CCN(CC1)C)c1ccc(O)cc1
InChI:   InChI=1/C20H23FN6O/c1-25-10-12-26(13-11-25)19(16-4-8-18(28)9-5-16)20-22-23-24-27(20)14-15-2-6-17(21)7-3-15/h2-9,19,28H,10-14H2,1H3/t19-/m0/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)=104.091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.443 g/mol  logS: -2.4483  SlogP: 2.2648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172199  Sterimol/B1: 2.06824  Sterimol/B2: 3.69286  Sterimol/B3: 5.21883
  Sterimol/B4: 10.3498  Sterimol/L: 15.0805 
 
 Surface and Volume Properties
  Accessible surface: 613.517  Positive charged surface: 384.692  Negative charged surface: 195.138  Volume: 358.875
  Hydrophobic surface: 518.73  Hydrophilic surface: 94.787
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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


MMs00378254
ASINEX-ZINC04847922