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ASINEX-ZINC00873437

 MMsINC code: MMs00202765
Type: Neutral
Formula: C16H20N2O3
SMILES:   OC(=O)C(NC(=O)C(C)(C)C)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C16H20N2O3/c1-16(2,3)15(21)18-13(14(19)20)8-10-9-17-12-7-5-4-6-11(10)12/h4-7,9,13,17H,8H2,1-3H3,(H,18,21)(H,19,20)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.347 g/mol  logS: -2.49089  SlogP: 2.32587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212287  Sterimol/B1: 2.4379  Sterimol/B2: 3.39318  Sterimol/B3: 5.10763
  Sterimol/B4: 8.02766  Sterimol/L: 11.5275 
 
 Surface and Volume Properties
  Accessible surface: 496.211  Positive charged surface: 312.167  Negative charged surface: 181.266  Volume: 280.75
  Hydrophobic surface: 302.908  Hydrophilic surface: 193.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs00202766
ASINEX-ZINC00873437