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CHEMBLOCK-ZINC04785245

 MMsINC code: MMs00580222
Type: Neutral
Formula: C24H26FN3O3
SMILES:   Fc1ccc(cc1)C(=O)NC1CCN(CC1)C1CC(=O)N(CCc2ccccc2)C1=O
InChI:   InChI=1/C24H26FN3O3/c25-19-8-6-18(7-9-19)23(30)26-20-11-13-27(14-12-20)21-16-22(29)28(24(21)31)15-10-17-4-2-1-3-5-17/h1-9,20-21H,10-16H2,(H,26,30)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.9345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.488 g/mol  logS: -4.59028  SlogP: 2.39007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0446686  Sterimol/B1: 2.87606  Sterimol/B2: 3.60247  Sterimol/B3: 3.82427
  Sterimol/B4: 8.09752  Sterimol/L: 21.6776 
 
 Surface and Volume Properties
  Accessible surface: 719.533  Positive charged surface: 431.12  Negative charged surface: 288.413  Volume: 400.875
  Hydrophobic surface: 616.949  Hydrophilic surface: 102.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00580223
CHEMBLOCK-ZINC04785245