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AURORAFEINCHEMIE-ZINC05324130

 MMsINC code: MMs00473817
Type: Neutral
Formula: C19H24FN3O3
SMILES:   Fc1ccc(N2CC(CC2=O)C(=O)NC(C(=O)N2CCCCC2)C)cc1
InChI:   InChI=1/C19H24FN3O3/c1-13(19(26)22-9-3-2-4-10-22)21-18(25)14-11-17(24)23(12-14)16-7-5-15(20)6-8-16/h5-8,13-14H,2-4,9-12H2,1H3,(H,21,25)/t13-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.4228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.417 g/mol  logS: -2.88371  SlogP: 1.6958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109983  Sterimol/B1: 2.20505  Sterimol/B2: 2.52163  Sterimol/B3: 6.00617
  Sterimol/B4: 7.12605  Sterimol/L: 16.4489 
 
 Surface and Volume Properties
  Accessible surface: 619.274  Positive charged surface: 402.096  Negative charged surface: 217.179  Volume: 339.875
  Hydrophobic surface: 510.97  Hydrophilic surface: 108.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.