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PUBCHEM-ZINC04429558

 MMsINC code: MMs03121084
Type: Neutral
Formula: C19H24N2O4
SMILES:   O(C(=O)C=1/C(/N=C(C)C=1C)=C/c1[nH]c(C)c(C)c1C(OCC)=O)CC
InChI:   InChI=1/C19H24N2O4/c1-7-24-18(22)16-10(3)12(5)20-14(16)9-15-17(19(23)25-8-2)11(4)13(6)21-15/h9,20H,7-8H2,1-6H3/b15-9-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.4246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.411 g/mol  logS: -3.55881  SlogP: 3.50324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058197  Sterimol/B1: 2.09352  Sterimol/B2: 4.53191  Sterimol/B3: 4.9987
  Sterimol/B4: 9.29276  Sterimol/L: 14.0265 
 
 Surface and Volume Properties
  Accessible surface: 626.112  Positive charged surface: 409.511  Negative charged surface: 216.601  Volume: 344.5
  Hydrophobic surface: 503.55  Hydrophilic surface: 122.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03121085
PUBCHEM-ZINC04429558