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ENAMINE-ZINC06862730

 MMsINC code: MMs01707510
Type: Tautomer
Formula: C18H24F3N3O3
SMILES:   Fc1c(F)c(F)ccc1NC(=O)CN(C(C(=O)N1CC(OC(C1)C)C)C)C
InChI:   InChI=1/C18H24F3N3O3/c1-10-7-24(8-11(2)27-10)18(26)12(3)23(4)9-15(25)22-14-6-5-13(19)16(20)17(14)21/h5-6,10-12H,7-9H2,1-4H3,(H,22,25)/t10-,11-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.402 g/mol  logS: -3.70949  SlogP: 1.9985  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0744256  Sterimol/B1: 2.4285  Sterimol/B2: 2.68659  Sterimol/B3: 5.2066
  Sterimol/B4: 6.32628  Sterimol/L: 17.8278 
 
 Surface and Volume Properties
  Accessible surface: 622.03  Positive charged surface: 396.619  Negative charged surface: 225.411  Volume: 342.75
  Hydrophobic surface: 496.31  Hydrophilic surface: 125.72
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs01707509
ENAMINE-ZINC06862730