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


ASINEX-ZINC04967703

 MMsINC code: MMs00416568
Type: Neutral
Formula: C21H28FN5O
SMILES:   Fc1ccc(cc1)C1(O)CC2N(C(C1)CC2)Cc1nnnn1C1CCCCC1
InChI:   InChI=1/C21H28FN5O/c22-16-8-6-15(7-9-16)21(28)12-18-10-11-19(13-21)26(18)14-20-23-24-25-27(20)17-4-2-1-3-5-17/h6-9,17-19,28H,1-5,10-14H2/t18-,19+,21-

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)=348.929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.487 g/mol  logS: -3.36898  SlogP: 4.0054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192649  Sterimol/B1: 3.36384  Sterimol/B2: 4.83996  Sterimol/B3: 4.97342
  Sterimol/B4: 6.11521  Sterimol/L: 12.916 
 
 Surface and Volume Properties
  Accessible surface: 572.11  Positive charged surface: 350.958  Negative charged surface: 187.178  Volume: 356.75
  Hydrophobic surface: 483.894  Hydrophilic surface: 88.216
 
 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


MMs00416569
ASINEX-ZINC04967703