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PUBCHEM-ZINC06382262

 MMsINC code: MMs03696925
Type: Tautomer
Formula: C24H28N2O4
SMILES:   Oc1ccc(cc1)C1N(CCCN(C)C)C(=O)C(=O)C1C(=O)c1cc(ccc1C)C
InChI:   InChI=1/C24H28N2O4/c1-15-6-7-16(2)19(14-15)22(28)20-21(17-8-10-18(27)11-9-17)26(24(30)23(20)29)13-5-12-25(3)4/h6-11,14,20-21,27H,5,12-13H2,1-4H3/t20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.498 g/mol  logS: -4.44649  SlogP: 3.00774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170405  Sterimol/B1: 2.13204  Sterimol/B2: 5.06359  Sterimol/B3: 6.4049
  Sterimol/B4: 9.12813  Sterimol/L: 17.2228 
 
 Surface and Volume Properties
  Accessible surface: 672.084  Positive charged surface: 462.611  Negative charged surface: 209.474  Volume: 403.75
  Hydrophobic surface: 528.268  Hydrophilic surface: 143.816
 
 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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Parent related molecule:


MMs03696923
PUBCHEM-ZINC06382262