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ASINEX-ZINC04897535

 MMsINC code: MMs00398148
Type: Neutral
Formula: C23H27FN4O3
SMILES:   Fc1ccc(cc1)CC(NC(=O)C)C(=O)N1CCN(CC1)C(=O)Nc1ccc(cc1)C
InChI:   InChI=1/C23H27FN4O3/c1-16-3-9-20(10-4-16)26-23(31)28-13-11-27(12-14-28)22(30)21(25-17(2)29)15-18-5-7-19(24)8-6-18/h3-10,21H,11-15H2,1-2H3,(H,25,29)(H,26,31)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.492 g/mol  logS: -4.31582  SlogP: 2.55759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0218153  Sterimol/B1: 3.17989  Sterimol/B2: 3.3314  Sterimol/B3: 5.56835
  Sterimol/B4: 6.06946  Sterimol/L: 19.7622 
 
 Surface and Volume Properties
  Accessible surface: 705.547  Positive charged surface: 438.623  Negative charged surface: 266.924  Volume: 404.375
  Hydrophobic surface: 611.512  Hydrophilic surface: 94.035
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.