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CHEMDIV-ZINC06753265

 MMsINC code: MMs01016433
Type: Neutral
Formula: C24H19FN4O2
SMILES:   Fc1ccccc1C1N(Cc2cccnc2)C(=O)c2[nH]nc(c12)-c1cc(ccc1O)C
InChI:   InChI=1/C24H19FN4O2/c1-14-8-9-19(30)17(11-14)21-20-22(28-27-21)24(31)29(13-15-5-4-10-26-12-15)23(20)16-6-2-3-7-18(16)25/h2-12,23,30H,13H2,1H3,(H,27,28)/t23-/m1/s1

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Potential Energy
Epot(MMFF94)=102.803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.44 g/mol  logS: -5.21617  SlogP: 4.73212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.300445  Sterimol/B1: 2.09891  Sterimol/B2: 4.64786  Sterimol/B3: 6.4009
  Sterimol/B4: 8.95368  Sterimol/L: 14.9566 
 
 Surface and Volume Properties
  Accessible surface: 632.245  Positive charged surface: 387.466  Negative charged surface: 244.778  Volume: 381.25
  Hydrophobic surface: 472.314  Hydrophilic surface: 159.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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
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Ions/Tautomers related molecules: no related molecules available.