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


IBS-ZINC02245058

 MMsINC code: MMs01814036
Type: Neutral
Formula: C22H22FN5O2
SMILES:   Fc1ccc(cc1)Cn1c2nc3c(nc2c(C(=O)NCCCOC)c1N)cccc3
InChI:   InChI=1/C22H22FN5O2/c1-30-12-4-11-25-22(29)18-19-21(27-17-6-3-2-5-16(17)26-19)28(20(18)24)13-14-7-9-15(23)10-8-14/h2-3,5-10H,4,11-13,24H2,1H3,(H,25,29)

Download   format file 
Drug Similarity  |  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)=100.037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.449 g/mol  logS: -5.13197  SlogP: 3.3868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111862  Sterimol/B1: 3.40295  Sterimol/B2: 5.77521  Sterimol/B3: 6.69217
  Sterimol/B4: 7.71383  Sterimol/L: 16.8663 
 
 Surface and Volume Properties
  Accessible surface: 700.684  Positive charged surface: 458.424  Negative charged surface: 242.26  Volume: 382.625
  Hydrophobic surface: 565.276  Hydrophilic surface: 135.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.