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CHEMDIV-ZINC06877655

 MMsINC code: MMs01053121
Type: Neutral
Formula: C25H28FN3O2
SMILES:   Fc1ccccc1NC(=O)N(Cc1oc(cc1)C)C1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C25H28FN3O2/c1-19-11-12-22(31-19)18-29(25(30)27-24-10-6-5-9-23(24)26)21-13-15-28(16-14-21)17-20-7-3-2-4-8-20/h2-12,21H,13-18H2,1H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.516 g/mol  logS: -5.66821  SlogP: 5.95862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109693  Sterimol/B1: 2.14248  Sterimol/B2: 2.93426  Sterimol/B3: 4.97921
  Sterimol/B4: 12.4681  Sterimol/L: 16.3256 
 
 Surface and Volume Properties
  Accessible surface: 724.918  Positive charged surface: 447.938  Negative charged surface: 276.98  Volume: 414.875
  Hydrophobic surface: 691.638  Hydrophilic surface: 33.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01053122
CHEMDIV-ZINC06877655