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


PUBCHEM-ZINC03586080

 MMsINC code: MMs03017435
Type: Neutral
Formula: C22H18FN5O3
SMILES:   Fc1ccc(cc1)-c1ccc(cc1)C=1NC=2N(C=1)C(=O)c1ncn(c1N=2)COCCO
InChI:   InChI=1/C22H18FN5O3/c23-17-7-5-15(6-8-17)14-1-3-16(4-2-14)18-11-28-21(30)19-20(26-22(28)25-18)27(12-24-19)13-31-10-9-29/h1-8,11-12,29H,9-10,13H2,(H,25,26)

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)=132.84 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.416 g/mol  logS: -5.51091  SlogP: 2.9671  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00367408  Sterimol/B1: 2.48096  Sterimol/B2: 2.8804  Sterimol/B3: 3.30011
  Sterimol/B4: 6.75265  Sterimol/L: 23.9919 
 
 Surface and Volume Properties
  Accessible surface: 689.041  Positive charged surface: 405.142  Negative charged surface: 272.827  Volume: 372.125
  Hydrophobic surface: 522.329  Hydrophilic surface: 166.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.