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CHEMDIV-ZINC02950362

 MMsINC code: MMs00897130
Type: Neutral
Formula: C24H18FN3O2
SMILES:   Fc1c2c(ccc1)C(=O)N(C2=O)c1ccc(cc1)-c1[nH]c2c(n1)cc(cc2)C(C)C
InChI:   InChI=1/C24H18FN3O2/c1-13(2)15-8-11-19-20(12-15)27-22(26-19)14-6-9-16(10-7-14)28-23(29)17-4-3-5-18(25)21(17)24(28)30/h3-13H,1-2H3,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.3641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.425 g/mol  logS: -8.66329  SlogP: 5.293  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0110403  Sterimol/B1: 2.37441  Sterimol/B2: 3.91058  Sterimol/B3: 4.87354
  Sterimol/B4: 4.93624  Sterimol/L: 21.7558 
 
 Surface and Volume Properties
  Accessible surface: 652.948  Positive charged surface: 362.02  Negative charged surface: 290.928  Volume: 367.5
  Hydrophobic surface: 511.662  Hydrophilic surface: 141.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.