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ASINEX-ZINC04966903

 MMsINC code: MMs00415716
Type: Neutral
Formula: C21H22F2N2O2
SMILES:   Fc1ccc(cc1)C(=O)C1CCN(CC1)CC(=O)NCc1ccc(F)cc1
InChI:   InChI=1/C21H22F2N2O2/c22-18-5-1-15(2-6-18)13-24-20(26)14-25-11-9-17(10-12-25)21(27)16-3-7-19(23)8-4-16/h1-8,17H,9-14H2,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.1325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.415 g/mol  logS: -4.42697  SlogP: 3.4423  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0350247  Sterimol/B1: 2.69236  Sterimol/B2: 3.87914  Sterimol/B3: 4.37718
  Sterimol/B4: 5.00616  Sterimol/L: 21.0985 
 
 Surface and Volume Properties
  Accessible surface: 646.586  Positive charged surface: 390.168  Negative charged surface: 256.419  Volume: 348.125
  Hydrophobic surface: 570.831  Hydrophilic surface: 75.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00415717
ASINEX-ZINC04966903