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PUBCHEM-ZINC00626609

 MMsINC code: MMs02715296
Type: Tautomer
Formula: C20H28N2O4
SMILES:   Oc1ccc(cc1)C1N(CCN(C(C)C)C(C)C)C(=O)C(=O)C1C(=O)C
InChI:   InChI=1/C20H28N2O4/c1-12(2)21(13(3)4)10-11-22-18(15-6-8-16(24)9-7-15)17(14(5)23)19(25)20(22)26/h6-9,12-13,17-18,24H,10-11H2,1-5H3/t17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.454 g/mol  logS: -2.84518  SlogP: 2.2641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201995  Sterimol/B1: 3.85007  Sterimol/B2: 5.04397  Sterimol/B3: 5.57621
  Sterimol/B4: 5.88083  Sterimol/L: 14.2189 
 
 Surface and Volume Properties
  Accessible surface: 577.278  Positive charged surface: 365.77  Negative charged surface: 211.508  Volume: 353.125
  Hydrophobic surface: 352.65  Hydrophilic surface: 224.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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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MMs02715295
PUBCHEM-ZINC00626609