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


ASINEX-ZINC04847733

 MMsINC code: MMs00377843
Type: Ionized
Formula: C21H25FN5O+
SMILES:   Fc1ccc(cc1)Cn1nnnc1C([NH+]1CCC(CC1)C)c1ccc(O)cc1
InChI:   InChI=1/C21H24FN5O/c1-15-10-12-26(13-11-15)20(17-4-8-19(28)9-5-17)21-23-24-25-27(21)14-16-2-6-18(22)7-3-16/h2-9,15,20,28H,10-14H2,1H3/p+1/t20-/m0/s1

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)=48.9537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.463 g/mol  logS: -3.64655  SlogP: 2.3322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157181  Sterimol/B1: 3.88415  Sterimol/B2: 4.85879  Sterimol/B3: 5.34546
  Sterimol/B4: 5.93227  Sterimol/L: 15.587 
 
 Surface and Volume Properties
  Accessible surface: 589.678  Positive charged surface: 384.301  Negative charged surface: 172.587  Volume: 373.75
  Hydrophobic surface: 475.877  Hydrophilic surface: 113.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00377842
ASINEX-ZINC04847733