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ENAMINE-ZINC04514032

 MMsINC code: MMs01544531
Type: Neutral
Formula: C18H24FN3O3
SMILES:   Fc1ccc(cc1)C1(NC(=O)N(CC(=O)NC(CCC)C)C1=O)CC
InChI:   InChI=1/C18H24FN3O3/c1-4-6-12(3)20-15(23)11-22-16(24)18(5-2,21-17(22)25)13-7-9-14(19)10-8-13/h7-10,12H,4-6,11H2,1-3H3,(H,20,23)(H,21,25)/t12-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.406 g/mol  logS: -4.17033  SlogP: 2.5991  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0906194  Sterimol/B1: 2.82888  Sterimol/B2: 4.61552  Sterimol/B3: 5.00509
  Sterimol/B4: 6.64261  Sterimol/L: 15.8851 
 
 Surface and Volume Properties
  Accessible surface: 613.78  Positive charged surface: 380.9  Negative charged surface: 232.88  Volume: 333.75
  Hydrophobic surface: 442.817  Hydrophilic surface: 170.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.