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PUBCHEM-ZINC06521894

 MMsINC code: MMs03780300
Type: Neutral
Formula: C23H28N2O4
SMILES:   O1c2c(OCC1)ccc(C(=O)NN(C(=O)c1cc(cc(c1)C)C)C(C)(C)C)c2C
InChI:   InChI=1/C23H28N2O4/c1-14-11-15(2)13-17(12-14)22(27)25(23(4,5)6)24-21(26)18-7-8-19-20(16(18)3)29-10-9-28-19/h7-8,11-13H,9-10H2,1-6H3,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.487 g/mol  logS: -5.81695  SlogP: 3.96876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110222  Sterimol/B1: 2.42358  Sterimol/B2: 4.08828  Sterimol/B3: 4.39348
  Sterimol/B4: 10.1967  Sterimol/L: 15.8353 
 
 Surface and Volume Properties
  Accessible surface: 644.433  Positive charged surface: 440.143  Negative charged surface: 204.29  Volume: 391.25
  Hydrophobic surface: 555.864  Hydrophilic surface: 88.569
 
 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: no related molecules available.