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ASINEX-ZINC04882825

 MMsINC code: MMs00393175
Type: Neutral
Formula: C22H26FN3O
SMILES:   Fc1ccc(cc1)CN1C2CC(NC(=O)Nc3cc(ccc3)C)CC1CC2
InChI:   InChI=1/C22H26FN3O/c1-15-3-2-4-18(11-15)24-22(27)25-19-12-20-9-10-21(13-19)26(20)14-16-5-7-17(23)8-6-16/h2-8,11,19-21H,9-10,12-14H2,1H3,(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)=63.7438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.468 g/mol  logS: -4.96764  SlogP: 4.71762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0894588  Sterimol/B1: 2.79322  Sterimol/B2: 3.75362  Sterimol/B3: 5.71504
  Sterimol/B4: 6.11585  Sterimol/L: 18.1614 
 
 Surface and Volume Properties
  Accessible surface: 648.363  Positive charged surface: 412.016  Negative charged surface: 236.347  Volume: 362.375
  Hydrophobic surface: 584.958  Hydrophilic surface: 63.405
 
 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


MMs00393176
ASINEX-ZINC04882825