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PUBCHEM-ZINC06416277

 MMsINC code: MMs03717358
Type: Neutral
Formula: C19H30N2O4
SMILES:   O(CC(=O)NCCN(CC)CC)c1cc(C)c(C(OC)=O)c(C)c1C
InChI:   InChI=1/C19H30N2O4/c1-7-21(8-2)10-9-20-17(22)12-25-16-11-13(3)18(19(23)24-6)15(5)14(16)4/h11H,7-10,12H2,1-6H3,(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.459 g/mol  logS: -3.65018  SlogP: 2.23526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0270317  Sterimol/B1: 2.23408  Sterimol/B2: 2.89648  Sterimol/B3: 5.11002
  Sterimol/B4: 6.65517  Sterimol/L: 20.5768 
 
 Surface and Volume Properties
  Accessible surface: 687.448  Positive charged surface: 500.473  Negative charged surface: 186.975  Volume: 361.5
  Hydrophobic surface: 556.189  Hydrophilic surface: 131.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03717359
PUBCHEM-ZINC06416277