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ENAMINE-ZINC02644014

 MMsINC code: MMs01270801
Type: Neutral
Formula: C22H24FN3O3
SMILES:   Fc1ccc(cc1)C1(NC(=O)N(CC(=O)NCCCc2ccccc2)C1=O)CC
InChI:   InChI=1/C22H24FN3O3/c1-2-22(17-10-12-18(23)13-11-17)20(28)26(21(29)25-22)15-19(27)24-14-6-9-16-7-4-3-5-8-16/h3-5,7-8,10-13H,2,6,9,14-15H2,1H3,(H,24,27)(H,25,29)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.4468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.45 g/mol  logS: -4.83006  SlogP: 3.04327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0515659  Sterimol/B1: 2.04499  Sterimol/B2: 3.45227  Sterimol/B3: 4.60477
  Sterimol/B4: 9.27997  Sterimol/L: 19.1492 
 
 Surface and Volume Properties
  Accessible surface: 682.237  Positive charged surface: 401.337  Negative charged surface: 280.899  Volume: 377.5
  Hydrophobic surface: 542.737  Hydrophilic surface: 139.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.