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ENAMINE-ZINC06602754

 MMsINC code: MMs01683970
Type: Tautomer
Formula: C23H26FN3O3
SMILES:   Fc1ccc(cc1)C(N1CCOCC1)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)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.477 g/mol  logS: -4.11189  SlogP: 2.8513  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0505239  Sterimol/B1: 2.87727  Sterimol/B2: 4.47199  Sterimol/B3: 4.70285
  Sterimol/B4: 6.94762  Sterimol/L: 19.3478 
 
 Surface and Volume Properties
  Accessible surface: 683.819  Positive charged surface: 461.407  Negative charged surface: 222.412  Volume: 389.5
  Hydrophobic surface: 594.58  Hydrophilic surface: 89.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01683969
ENAMINE-ZINC06602754