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PUBCHEM-ZINC00962167

 MMsINC code: MMs02745088
Type: Neutral
Formula: C28H23FN4O2
SMILES:   Fc1ccc(cc1)CN1C(Nc2cc(ccc2)C(=O)NCc2ncccc2)c2c(cccc2)C1=O
InChI:   InChI=1/C28H23FN4O2/c29-21-13-11-19(12-14-21)18-33-26(24-9-1-2-10-25(24)28(33)35)32-22-8-5-6-20(16-22)27(34)31-17-23-7-3-4-15-30-23/h1-16,26,32H,17-18H2,(H,31,34)/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.3981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.516 g/mol  logS: -5.89064  SlogP: 5.5457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.070317  Sterimol/B1: 2.49022  Sterimol/B2: 2.98689  Sterimol/B3: 5.67121
  Sterimol/B4: 10.3451  Sterimol/L: 20.0594 
 
 Surface and Volume Properties
  Accessible surface: 749.441  Positive charged surface: 426.368  Negative charged surface: 323.074  Volume: 439.375
  Hydrophobic surface: 637.961  Hydrophilic surface: 111.48
 
 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.