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ASINEX-ZINC00355333

 MMsINC code: MMs00123421
Type: Neutral
Formula: C22H21FN2O
SMILES:   Fc1cc(ccc1)CN1CCN(CC1)C(=O)c1c2c(ccc1)cccc2
InChI:   InChI=1/C22H21FN2O/c23-19-8-3-5-17(15-19)16-24-11-13-25(14-12-24)22(26)21-10-4-7-18-6-1-2-9-20(18)21/h1-10,15H,11-14,16H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.733 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: 0.117747  Sterimol/B1: 2.22125  Sterimol/B2: 4.69268  Sterimol/B3: 5.0733
  Sterimol/B4: 5.87938  Sterimol/L: 16.3004 
 
 Surface and Volume Properties
  Accessible surface: 600.906  Positive charged surface: 360.555  Negative charged surface: 230.303  Volume: 339.25
  Hydrophobic surface: 566.851  Hydrophilic surface: 34.055
 
 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


MMs00123422
ASINEX-ZINC00355333