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AURORAFEINCHEMIE-ZINC04000257

 MMsINC code: MMs00460524
Type: Neutral
Formula: C16H20N2O3
SMILES:   OC(=O)C(NC(=O)c1n(c2c(cc(cc2)C)c1)C)C(C)C
InChI:   InChI=1/C16H20N2O3/c1-9(2)14(16(20)21)17-15(19)13-8-11-7-10(3)5-6-12(11)18(13)4/h5-9,14H,1-4H3,(H,17,19)(H,20,21)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.1262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.347 g/mol  logS: -3.06835  SlogP: 2.68492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432142  Sterimol/B1: 2.42664  Sterimol/B2: 3.30809  Sterimol/B3: 3.79819
  Sterimol/B4: 7.00872  Sterimol/L: 15.7334 
 
 Surface and Volume Properties
  Accessible surface: 538.565  Positive charged surface: 335.797  Negative charged surface: 197.14  Volume: 285.75
  Hydrophobic surface: 395.791  Hydrophilic surface: 142.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00460525
AURORAFEINCHEMIE-ZINC04000257