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CHEMDIV-ZINC06808912

 MMsINC code: MMs01036424
Type: Neutral
Formula: C24H23FN4O
SMILES:   Fc1cc(NC(=O)CC=2C(=Nc3n(nc(C)c3-c3ccccc3)C=2C)C)ccc1C
InChI:   InChI=1/C24H23FN4O/c1-14-10-11-19(12-21(14)25)27-22(30)13-20-15(2)26-24-23(18-8-6-5-7-9-18)16(3)28-29(24)17(20)4/h5-12H,13H2,1-4H3,(H,27,30)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.473 g/mol  logS: -6.29992  SlogP: 5.67184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118902  Sterimol/B1: 2.90695  Sterimol/B2: 3.08282  Sterimol/B3: 6.35151
  Sterimol/B4: 7.63604  Sterimol/L: 18.6242 
 
 Surface and Volume Properties
  Accessible surface: 703.046  Positive charged surface: 413.506  Negative charged surface: 289.54  Volume: 388.75
  Hydrophobic surface: 650.887  Hydrophilic surface: 52.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.