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ENAMINE-ZINC03400021

 MMsINC code: MMs01419444
Type: Neutral
Formula: C25H24FN3O
SMILES:   Fc1ccc(cc1)C(=O)NCC(c1ccc(N(C)C)cc1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C25H24FN3O/c1-29(2)20-13-9-17(10-14-20)22(23-16-27-24-6-4-3-5-21(23)24)15-28-25(30)18-7-11-19(26)12-8-18/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)=119.105 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: 0.0995713  Sterimol/B1: 2.57535  Sterimol/B2: 4.80098  Sterimol/B3: 5.83065
  Sterimol/B4: 7.92377  Sterimol/L: 18.7908 
 
 Surface and Volume Properties
  Accessible surface: 693.959  Positive charged surface: 428.202  Negative charged surface: 263.16  Volume: 395.875
  Hydrophobic surface: 615.81  Hydrophilic surface: 78.149
 
 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.