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


ASINEX-ZINC04847670

 MMsINC code: MMs00377721
Type: Ionized
Formula: C22H27FN5O+
SMILES:   Fc1ccc(cc1)C([NH+]1CCC(CC1)C)c1nnnn1Cc1ccc(OC)cc1
InChI:   InChI=1/C22H26FN5O/c1-16-11-13-27(14-12-16)21(18-5-7-19(23)8-6-18)22-24-25-26-28(22)15-17-3-9-20(29-2)10-4-17/h3-10,16,21H,11-15H2,1-2H3/p+1/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)=59.2674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.49 g/mol  logS: -4.05888  SlogP: 2.6352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.333528  Sterimol/B1: 2.4658  Sterimol/B2: 4.30292  Sterimol/B3: 6.17107
  Sterimol/B4: 10.6695  Sterimol/L: 13.7941 
 
 Surface and Volume Properties
  Accessible surface: 649.926  Positive charged surface: 424.322  Negative charged surface: 192.128  Volume: 392.25
  Hydrophobic surface: 573.164  Hydrophilic surface: 76.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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:


MMs00377720
ASINEX-ZINC04847670