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


ASINEX-ZINC04980491

 MMsINC code: MMs00421002
Type: Tautomer
Formula: C25H28FN5
SMILES:   Fc1ccc(cc1)-c1nn2c(N=C(C=C2NCCCN(CC)CC)c2ccccc2)c1
InChI:   InChI=1/C25H28FN5/c1-3-30(4-2)16-8-15-27-24-17-22(19-9-6-5-7-10-19)28-25-18-23(29-31(24)25)20-11-13-21(26)14-12-20/h5-7,9-14,17-18,27H,3-4,8,15-16H2,1-2H3

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)=118.73 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.532 g/mol  logS: -6.23708  SlogP: 4.9435  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0332596  Sterimol/B1: 2.43847  Sterimol/B2: 4.47536  Sterimol/B3: 5.03375
  Sterimol/B4: 12.5284  Sterimol/L: 18.1836 
 
 Surface and Volume Properties
  Accessible surface: 766.586  Positive charged surface: 468.974  Negative charged surface: 297.612  Volume: 420.5
  Hydrophobic surface: 675.334  Hydrophilic surface: 91.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs00421001
ASINEX-ZINC04980491