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CHEMDIV-ZINC05625993

 MMsINC code: MMs00996930
Type: Neutral
Formula: C24H17F2N3O
SMILES:   Fc1ccccc1C1N(C(=O)c2[nH]nc(c12)-c1ccc(cc1)C)c1ccc(F)cc1
InChI:   InChI=1/C24H17F2N3O/c1-14-6-8-15(9-7-14)21-20-22(28-27-21)24(30)29(17-12-10-16(25)11-13-17)23(20)18-4-2-3-5-19(18)26/h2-13,23H,1H3,(H,27,28)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.416 g/mol  logS: -7.1872  SlogP: 5.50862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114421  Sterimol/B1: 2.84036  Sterimol/B2: 4.16556  Sterimol/B3: 5.58409
  Sterimol/B4: 6.9402  Sterimol/L: 16.6696 
 
 Surface and Volume Properties
  Accessible surface: 613.555  Positive charged surface: 324.046  Negative charged surface: 289.509  Volume: 363.375
  Hydrophobic surface: 508.659  Hydrophilic surface: 104.896
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.