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PUBCHEM-ZINC00427085

MMsINC code: MMs02682370

Type: Neutral
Formula: C19H28N2O4
SMILES:   O(C)c1cc(OC)ccc1CN1C(CCC1=O)(C(=O)NC(CC)C)C
InChI:   InChI=1/C19H28N2O4/c1-6-13(2)20-18(23)19(3)10-9-17(22)21(19)12-14-7-8-15(24-4)11-16(14)25-5/h7-8,11,13H,6,9-10,12H2,1-5H3,(H,20,23)/t13-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=86.2634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.443 g/mol  logS: -3.11428  SlogP: 2.766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12415  Sterimol/B1: 4.19756  Sterimol/B2: 4.38894  Sterimol/B3: 4.79428
  Sterimol/B4: 5.2274  Sterimol/L: 16.6167 
 
 Surface and Volume Properties
  Accessible surface: 594.263  Positive charged surface: 441.302  Negative charged surface: 152.96  Volume: 351.375
  Hydrophobic surface: 487.674  Hydrophilic surface: 106.589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.