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ASINEX-ZINC04861725

 MMsINC code: MMs00388333
Type: Neutral
Formula: C24H27FN4O2
SMILES:   Fc1ccc(cc1)C(N(C(=O)c1n[nH]cc1)CCc1ccccc1)C(=O)NC(C)(C)C
InChI:   InChI=1/C24H27FN4O2/c1-24(2,3)27-22(30)21(18-9-11-19(25)12-10-18)29(23(31)20-13-15-26-28-20)16-14-17-7-5-4-6-8-17/h4-13,15,21H,14,16H2,1-3H3,(H,26,28)(H,27,30)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.504 g/mol  logS: -5.06043  SlogP: 3.98517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.274973  Sterimol/B1: 3.47271  Sterimol/B2: 4.8315  Sterimol/B3: 5.55715
  Sterimol/B4: 9.72515  Sterimol/L: 15.0341 
 
 Surface and Volume Properties
  Accessible surface: 676.042  Positive charged surface: 390.863  Negative charged surface: 285.179  Volume: 409.125
  Hydrophobic surface: 525.878  Hydrophilic surface: 150.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.