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


ASINEX-ZINC04874307

 MMsINC code: MMs00391584
Type: Neutral
Formula: C23H29FN6O
SMILES:   Fc1ccc(cc1)C(N1CCN(CC1)C1CCCCC1)c1nnnn1Cc1occc1
InChI:   InChI=1/C23H29FN6O/c24-19-10-8-18(9-11-19)22(23-25-26-27-30(23)17-21-7-4-16-31-21)29-14-12-28(13-15-29)20-5-2-1-3-6-20/h4,7-11,16,20,22H,1-3,5-6,12-15,17H2/t22-/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)=107.724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.524 g/mol  logS: -4.03296  SlogP: 3.8551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0796909  Sterimol/B1: 3.37488  Sterimol/B2: 4.30582  Sterimol/B3: 5.2569
  Sterimol/B4: 7.01989  Sterimol/L: 18.788 
 
 Surface and Volume Properties
  Accessible surface: 659.976  Positive charged surface: 415.071  Negative charged surface: 212.684  Volume: 406.5
  Hydrophobic surface: 615.165  Hydrophilic surface: 44.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00391585
ASINEX-ZINC04874307