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PUBCHEM-ZINC00626609

 MMsINC code: MMs02715299
Type: Tautomer
Formula: C20H28N2O4
SMILES:   Oc1ccc(cc1)C\1N(CCN(C(C)C)C(C)C)C(=O)C(=O)/C/1=C(/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/h6-9,12-13,18,23-24H,10-11H2,1-5H3/b17-14-/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.454 g/mol  logS: -2.94684  SlogP: 2.8909  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.201064  Sterimol/B1: 2.74295  Sterimol/B2: 4.91904  Sterimol/B3: 5.7623
  Sterimol/B4: 6.58588  Sterimol/L: 14.7169 
 
 Surface and Volume Properties
  Accessible surface: 574.702  Positive charged surface: 371.027  Negative charged surface: 203.675  Volume: 352.625
  Hydrophobic surface: 340.502  Hydrophilic surface: 234.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs02715295
PUBCHEM-ZINC00626609