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IFLAB-ZINC04850793

 MMsINC code: MMs02064740
Type: Neutral
Formula: C21H26FN3O
SMILES:   Fc1ccccc1C(=O)NCC(N1CCN(CC1)C)c1ccc(cc1)C
InChI:   InChI=1/C21H26FN3O/c1-16-7-9-17(10-8-16)20(25-13-11-24(2)12-14-25)15-23-21(26)18-5-3-4-6-19(18)22/h3-10,20H,11-15H2,1-2H3,(H,23,26)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.457 g/mol  logS: -4.01243  SlogP: 2.94812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107847  Sterimol/B1: 2.37744  Sterimol/B2: 3.41846  Sterimol/B3: 4.45411
  Sterimol/B4: 8.95077  Sterimol/L: 17.3934 
 
 Surface and Volume Properties
  Accessible surface: 629.548  Positive charged surface: 431.705  Negative charged surface: 197.844  Volume: 355.125
  Hydrophobic surface: 591.723  Hydrophilic surface: 37.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02064741
IFLAB-ZINC04850793