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PUBCHEM-ZINC00689994

 MMsINC code: MMs02728274
Type: Tautomer
Formula: C24H22F2N2O2
SMILES:   Fc1cc(F)ccc1NC(=O)C=1C(C2C(=NC=1C)CCCC2=O)c1ccccc1C
InChI:   InChI=1/C24H22F2N2O2/c1-13-6-3-4-7-16(13)22-21(14(2)27-19-8-5-9-20(29)23(19)22)24(30)28-18-11-10-15(25)12-17(18)26/h3-4,6-7,10-12,22-23H,5,8-9H2,1-2H3,(H,28,30)/t22-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.448 g/mol  logS: -5.72034  SlogP: 5.09332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172613  Sterimol/B1: 2.54885  Sterimol/B2: 2.96588  Sterimol/B3: 6.75424
  Sterimol/B4: 8.32047  Sterimol/L: 16.6535 
 
 Surface and Volume Properties
  Accessible surface: 606.159  Positive charged surface: 359.972  Negative charged surface: 246.187  Volume: 372
  Hydrophobic surface: 562.376  Hydrophilic surface: 43.783
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs02728273
PUBCHEM-ZINC00689994