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


ASINEX-ZINC04410368

 MMsINC code: MMs00333373
Type: Neutral
Formula: C20H26FN5O
SMILES:   Fc1ccc(cc1)C1(O)CC2N(C(C1)CC2)Cc1nnnn1C1CCCC1
InChI:   InChI=1/C20H26FN5O/c21-15-7-5-14(6-8-15)20(27)11-17-9-10-18(12-20)25(17)13-19-22-23-24-26(19)16-3-1-2-4-16/h5-8,16-18,27H,1-4,9-13H2/t17-,18+,20+

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)=117.694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.46 g/mol  logS: -2.85376  SlogP: 3.6153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143708  Sterimol/B1: 3.21116  Sterimol/B2: 3.38974  Sterimol/B3: 5.69695
  Sterimol/B4: 6.28756  Sterimol/L: 16.5057 
 
 Surface and Volume Properties
  Accessible surface: 582.815  Positive charged surface: 352.195  Negative charged surface: 196.291  Volume: 349.75
  Hydrophobic surface: 524.141  Hydrophilic surface: 58.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00333374
ASINEX-ZINC04410368