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ASINEX-ZINC00272862

 MMsINC code: MMs00105005
Type: Neutral
Formula: C22H21FN2O
SMILES:   Fc1cc(ccc1)C(=O)N1CCN(CC1)Cc1cc2c(cc1)cccc2
InChI:   InChI=1/C22H21FN2O/c23-21-7-3-6-20(15-21)22(26)25-12-10-24(11-13-25)16-17-8-9-18-4-1-2-5-19(18)14-17/h1-9,14-15H,10-13,16H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.421 g/mol  logS: -5.41251  SlogP: 4.2033  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0805451  Sterimol/B1: 3.03338  Sterimol/B2: 3.24932  Sterimol/B3: 4.43896
  Sterimol/B4: 7.14597  Sterimol/L: 16.9274 
 
 Surface and Volume Properties
  Accessible surface: 606.838  Positive charged surface: 360.976  Negative charged surface: 235.482  Volume: 339.125
  Hydrophobic surface: 567.339  Hydrophilic surface: 39.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs00105006
ASINEX-ZINC00272862