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


ASINEX-ZINC01348668

 MMsINC code: MMs00242369
Type: Neutral
Formula: C25H31FN6O
SMILES:   Fc1ccc(cc1)C(N1CCN(CC1)C1CCCC1)c1nnnn1Cc1ccc(OC)cc1
InChI:   InChI=1/C25H31FN6O/c1-33-23-12-6-19(7-13-23)18-32-25(27-28-29-32)24(20-8-10-21(26)11-9-20)31-16-14-30(15-17-31)22-4-2-3-5-22/h6-13,22,24H,2-5,14-18H2,1H3/t24-/m1/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)=123.614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.562 g/mol  logS: -3.81655  SlogP: 3.8806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154062  Sterimol/B1: 2.40954  Sterimol/B2: 2.7293  Sterimol/B3: 6.52313
  Sterimol/B4: 12.9303  Sterimol/L: 14.5867 
 
 Surface and Volume Properties
  Accessible surface: 711.156  Positive charged surface: 473.012  Negative charged surface: 205.077  Volume: 437.875
  Hydrophobic surface: 659.837  Hydrophilic surface: 51.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00242370
ASINEX-ZINC01348668