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AURORAFEINCHEMIE-ZINC05244977

 MMsINC code: MMs00473098
Type: Neutral
Formula: C14H19N3O4
SMILES:   OC(=O)C(NC(=O)Nc1cc(NC(=O)C)ccc1)C(C)C
InChI:   InChI=1/C14H19N3O4/c1-8(2)12(13(19)20)17-14(21)16-11-6-4-5-10(7-11)15-9(3)18/h4-8,12H,1-3H3,(H,15,18)(H,19,20)(H2,16,17,21)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.3827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.323 g/mol  logS: -2.36423  SlogP: 1.8757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670533  Sterimol/B1: 2.95186  Sterimol/B2: 3.36744  Sterimol/B3: 4.47847
  Sterimol/B4: 4.97433  Sterimol/L: 17.2519 
 
 Surface and Volume Properties
  Accessible surface: 532.949  Positive charged surface: 346.115  Negative charged surface: 186.834  Volume: 273.375
  Hydrophobic surface: 318.102  Hydrophilic surface: 214.847
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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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Ions/Tautomers related molecules


MMs00473099
AURORAFEINCHEMIE-ZINC05244977