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ASINEX-ZINC04966680

 MMsINC code: MMs00415461
Type: Neutral
Formula: C22H23FN2O3
SMILES:   Fc1ccc(cc1)C(=O)C1CCN(CC1)CC(=O)Nc1ccc(cc1)C(=O)C
InChI:   InChI=1/C22H23FN2O3/c1-15(26)16-4-8-20(9-5-16)24-21(27)14-25-12-10-18(11-13-25)22(28)17-2-6-19(23)7-3-17/h2-9,18H,10-14H2,1H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.435 g/mol  logS: -4.50022  SlogP: 3.5617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0596234  Sterimol/B1: 2.13274  Sterimol/B2: 3.12139  Sterimol/B3: 5.22808
  Sterimol/B4: 7.75365  Sterimol/L: 19.537 
 
 Surface and Volume Properties
  Accessible surface: 658.566  Positive charged surface: 402.712  Negative charged surface: 255.854  Volume: 364.75
  Hydrophobic surface: 553.076  Hydrophilic surface: 105.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00415462
ASINEX-ZINC04966680