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


ASINEX-ZINC02395339

 MMsINC code: MMs00270822
Type: Neutral
Formula: C23H18FN5O
SMILES:   Fc1ccc(cc1)C1CC(=O)c2c(nc(nc2)Nc2nc(c3c(n2)cccc3)C)C1
InChI:   InChI=1/C23H18FN5O/c1-13-17-4-2-3-5-19(17)27-23(26-13)29-22-25-12-18-20(28-22)10-15(11-21(18)30)14-6-8-16(24)9-7-14/h2-9,12,15H,10-11H2,1H3,(H,25,26,27,28,29)/t15-/m0/s1

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)=55.5956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.429 g/mol  logS: -6.697  SlogP: 4.52359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0240804  Sterimol/B1: 2.37485  Sterimol/B2: 3.69539  Sterimol/B3: 3.77581
  Sterimol/B4: 7.88245  Sterimol/L: 20.4471 
 
 Surface and Volume Properties
  Accessible surface: 649.008  Positive charged surface: 390.85  Negative charged surface: 252.847  Volume: 364.5
  Hydrophobic surface: 524.162  Hydrophilic surface: 124.846
 
 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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.