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


ASINEX-ZINC04230533

 MMsINC code: MMs00319677
Type: Neutral
Formula: C17H24FN5O
SMILES:   Fc1ccc(cc1)Cn1nnnc1C(N1CCC(O)CC1)C(C)C
InChI:   InChI=1/C17H24FN5O/c1-12(2)16(22-9-7-15(24)8-10-22)17-19-20-21-23(17)11-13-3-5-14(18)6-4-13/h3-6,12,15-16,24H,7-11H2,1-2H3/t16-/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)=63.4317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.411 g/mol  logS: -2.07621  SlogP: 2.3762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.22175  Sterimol/B1: 2.31621  Sterimol/B2: 3.66118  Sterimol/B3: 5.26748
  Sterimol/B4: 9.32429  Sterimol/L: 12.6361 
 
 Surface and Volume Properties
  Accessible surface: 542.722  Positive charged surface: 324.591  Negative charged surface: 185.702  Volume: 320.5
  Hydrophobic surface: 423.652  Hydrophilic surface: 119.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules


MMs00319678
ASINEX-ZINC04230533