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ASINEX-ZINC01359952

 MMsINC code: MMs00245920
Type: Neutral
Formula: C23H19FN4O2
SMILES:   Fc1ccc(cc1)CN(CC=1NC(=O)c2c(N=1)cccc2)C(=O)Nc1ccccc1
InChI:   InChI=1/C23H19FN4O2/c24-17-12-10-16(11-13-17)14-28(23(30)25-18-6-2-1-3-7-18)15-21-26-20-9-5-4-8-19(20)22(29)27-21/h1-13H,14-15H2,(H,25,30)(H,26,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.9697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.429 g/mol  logS: -5.98599  SlogP: 4.5998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142934  Sterimol/B1: 2.39827  Sterimol/B2: 3.47679  Sterimol/B3: 4.7568
  Sterimol/B4: 11.4931  Sterimol/L: 15.1841 
 
 Surface and Volume Properties
  Accessible surface: 657.745  Positive charged surface: 359.878  Negative charged surface: 297.867  Volume: 372.25
  Hydrophobic surface: 553.039  Hydrophilic surface: 104.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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
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Ions/Tautomers related molecules: no related molecules available.