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PUBCHEM-ZINC00689994

 MMsINC code: MMs02728275
Type: Tautomer
Formula: C24H22F2N2O2
SMILES:   Fc1cc(F)ccc1NC(=O)C1C(C2C(N=C1C)=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/h3-4,6-8,10-12,21-23H,5,9H2,1-2H3,(H,28,30)/t21-,22+,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.448 g/mol  logS: -5.26546  SlogP: 4.94922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193979  Sterimol/B1: 2.52602  Sterimol/B2: 4.59378  Sterimol/B3: 6.66033
  Sterimol/B4: 7.58701  Sterimol/L: 15.4749 
 
 Surface and Volume Properties
  Accessible surface: 620.509  Positive charged surface: 345.951  Negative charged surface: 274.558  Volume: 374.5
  Hydrophobic surface: 558.033  Hydrophilic surface: 62.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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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Parent related molecule:


MMs02728273
PUBCHEM-ZINC00689994