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ASINEX-ZINC00269298

 MMsINC code: MMs00104063
Type: Tautomer
Formula: C16H19FN2O3
SMILES:   Fc1cc(ccc1)C\1N(CCN(C)C)C(=O)C(=O)/C/1=C(/O)\C
InChI:   InChI=1/C16H19FN2O3/c1-10(20)13-14(11-5-4-6-12(17)9-11)19(8-7-18(2)3)16(22)15(13)21/h4-6,9,14,20H,7-8H2,1-3H3/b13-10-/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.6166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.337 g/mol  logS: -2.29493  SlogP: 1.7672  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.133132  Sterimol/B1: 2.74141  Sterimol/B2: 4.68919  Sterimol/B3: 5.22212
  Sterimol/B4: 5.65515  Sterimol/L: 13.3283 
 
 Surface and Volume Properties
  Accessible surface: 497.94  Positive charged surface: 314.96  Negative charged surface: 182.98  Volume: 284.875
  Hydrophobic surface: 380.293  Hydrophilic surface: 117.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00104061
ASINEX-ZINC00269298