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ASINEX-ZINC01359982

 MMsINC code: MMs00245936
Type: Neutral
Formula: C24H21FN4O2
SMILES:   Fc1ccc(cc1)CN(CC=1NC(=O)c2c(N=1)cccc2)C(=O)Nc1ccccc1C
InChI:   InChI=1/C24H21FN4O2/c1-16-6-2-4-8-20(16)27-24(31)29(14-17-10-12-18(25)13-11-17)15-22-26-21-9-5-3-7-19(21)23(30)28-22/h2-13H,14-15H2,1H3,(H,27,31)(H,26,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.6406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.456 g/mol  logS: -6.14646  SlogP: 4.90822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172282  Sterimol/B1: 1.9811  Sterimol/B2: 3.77685  Sterimol/B3: 6.75231
  Sterimol/B4: 9.83678  Sterimol/L: 14.8301 
 
 Surface and Volume Properties
  Accessible surface: 675.483  Positive charged surface: 365.618  Negative charged surface: 309.865  Volume: 388.25
  Hydrophobic surface: 573.906  Hydrophilic surface: 101.577
 
 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.