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ASINEX-ZINC04882813

 MMsINC code: MMs00393173
Type: Neutral
Formula: C22H26FN3O
SMILES:   Fc1ccc(cc1)CN1C2CC(NC(=O)NCc3ccccc3)CC1CC2
InChI:   InChI=1/C22H26FN3O/c23-18-8-6-17(7-9-18)15-26-20-10-11-21(26)13-19(12-20)25-22(27)24-14-16-4-2-1-3-5-16/h1-9,19-21H,10-15H2,(H2,24,25,27)/t19-,20-,21+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.1704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.468 g/mol  logS: -4.43776  SlogP: 4.3533  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0626859  Sterimol/B1: 3.18462  Sterimol/B2: 4.30818  Sterimol/B3: 4.32332
  Sterimol/B4: 6.28406  Sterimol/L: 18.8719 
 
 Surface and Volume Properties
  Accessible surface: 660.372  Positive charged surface: 412.801  Negative charged surface: 247.571  Volume: 364.375
  Hydrophobic surface: 588.272  Hydrophilic surface: 72.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00393174
ASINEX-ZINC04882813