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ENAMINE-ZINC06602754

 MMsINC code: MMs01683969
Type: Neutral
Formula: C23H27FN3O3+
SMILES:   Fc1ccc(cc1)C([NH+]1CCOCC1)CNC(=O)c1ccc(N2CCCC2=O)cc1
InChI:   InChI=1/C23H26FN3O3/c24-19-7-3-17(4-8-19)21(26-12-14-30-15-13-26)16-25-23(29)18-5-9-20(10-6-18)27-11-1-2-22(27)28/h3-10,21H,1-2,11-16H2,(H,25,29)/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.49 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.485 g/mol  logS: -4.0875  SlogP: 1.4342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0759761  Sterimol/B1: 3.00844  Sterimol/B2: 3.06255  Sterimol/B3: 5.03186
  Sterimol/B4: 6.93736  Sterimol/L: 20.1672 
 
 Surface and Volume Properties
  Accessible surface: 685.291  Positive charged surface: 458.939  Negative charged surface: 226.352  Volume: 399.625
  Hydrophobic surface: 589.745  Hydrophilic surface: 95.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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


MMs01683970
ENAMINE-ZINC06602754