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ENAMINE-ZINC05688272

 MMsINC code: MMs01633095
Type: Neutral
Formula: C25H24FN3O
SMILES:   Fc1cc(ccc1)C(=O)NCC(c1ccc(N(C)C)cc1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C25H24FN3O/c1-29(2)20-12-10-17(11-13-20)22(23-16-27-24-9-4-3-8-21(23)24)15-28-25(30)18-6-5-7-19(26)14-18/h3-14,16,22,27H,15H2,1-2H3,(H,28,30)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.485 g/mol  logS: -5.51513  SlogP: 4.9349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100067  Sterimol/B1: 2.571  Sterimol/B2: 4.83211  Sterimol/B3: 5.83984
  Sterimol/B4: 7.89833  Sterimol/L: 18.6873 
 
 Surface and Volume Properties
  Accessible surface: 694.283  Positive charged surface: 422.945  Negative charged surface: 268.758  Volume: 396.25
  Hydrophobic surface: 616.182  Hydrophilic surface: 78.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.