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PUBCHEM-ZINC00689994

 MMsINC code: MMs02728273
Type: Neutral
Formula: C24H22F2N2O2
SMILES:   Fc1cc(F)ccc1NC(=O)C1C(C2=C(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/h3-4,6-7,10-12,21-22H,5,8-9H2,1-2H3,(H,28,30)/t21-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.448 g/mol  logS: -5.72034  SlogP: 5.09332  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.233362  Sterimol/B1: 2.11677  Sterimol/B2: 2.7074  Sterimol/B3: 7.9431
  Sterimol/B4: 7.95331  Sterimol/L: 16.387 
 
 Surface and Volume Properties
  Accessible surface: 630.988  Positive charged surface: 357.37  Negative charged surface: 273.619  Volume: 374.625
  Hydrophobic surface: 582.069  Hydrophilic surface: 48.919
 
 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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Ions/Tautomers related molecules


MMs02728274
PUBCHEM-ZINC00689994


MMs02728275
PUBCHEM-ZINC00689994


MMs02728276
PUBCHEM-ZINC00689994