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ASINEX-ZINC00921812

 MMsINC code: MMs00221560
Type: Neutral
Formula: C28H31FN4O2
SMILES:   Fc1ccc(N(C(C(=O)NC2CCCCC2)c2ccc(cc2)C(C)C)C(=O)c2nccnc2)cc1
InChI:   InChI=1/C28H31FN4O2/c1-19(2)20-8-10-21(11-9-20)26(27(34)32-23-6-4-3-5-7-23)33(24-14-12-22(29)13-15-24)28(35)25-18-30-16-17-31-25/h8-19,23,26H,3-7H2,1-2H3,(H,32,34)/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=236.701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.58 g/mol  logS: -6.09647  SlogP: 5.6716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.302487  Sterimol/B1: 3.64653  Sterimol/B2: 3.92469  Sterimol/B3: 8.79568
  Sterimol/B4: 8.85513  Sterimol/L: 15.8642 
 
 Surface and Volume Properties
  Accessible surface: 742.279  Positive charged surface: 506.686  Negative charged surface: 235.593  Volume: 456.25
  Hydrophobic surface: 644.476  Hydrophilic surface: 97.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.