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


ASINEX-ZINC04850241

 MMsINC code: MMs00381419
Type: Tautomer
Formula: C23H29FN6
SMILES:   Fc1ccccc1C(N1CCN(CC1)Cc1ccccc1)c1nnnn1C(C)(C)C
InChI:   InChI=1/C23H29FN6/c1-23(2,3)30-22(25-26-27-30)21(19-11-7-8-12-20(19)24)29-15-13-28(14-16-29)17-18-9-5-4-6-10-18/h4-12,21H,13-17H2,1-3H3/t21-/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)=227.777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.525 g/mol  logS: -3.79188  SlogP: 4.1478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12424  Sterimol/B1: 2.98568  Sterimol/B2: 4.09133  Sterimol/B3: 5.54762
  Sterimol/B4: 5.88639  Sterimol/L: 16.671 
 
 Surface and Volume Properties
  Accessible surface: 624.344  Positive charged surface: 382.536  Negative charged surface: 209.438  Volume: 391.625
  Hydrophobic surface: 559.029  Hydrophilic surface: 65.315
 
 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:


MMs00381418
ASINEX-ZINC04850241