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CHEMDIV-ZINC00707872

 MMsINC code: MMs00857422
Type: Tautomer
Formula: C28H32N2O4
SMILES:   O(C)c1ccc(cc1)C1CC(=O)C2C(N=C(C)C(C(OCC)=O)C2c2ccc(N(C)C)cc2
)=C1
InChI:   InChI=1/C28H32N2O4/c1-6-34-28(32)25-17(2)29-23-15-20(18-9-13-22(33-5)14-10-18)16-24(31)27(23)26(25)19-7-11-21(12-8-19)30(3)4/h7-15,20,25-27H,6,16H2,1-5H3/t20-,25+,26-,27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.574 g/mol  logS: -4.74033  SlogP: 4.7553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133243  Sterimol/B1: 2.12107  Sterimol/B2: 4.37052  Sterimol/B3: 4.53381
  Sterimol/B4: 12.9779  Sterimol/L: 18.3735 
 
 Surface and Volume Properties
  Accessible surface: 749.444  Positive charged surface: 551.946  Negative charged surface: 197.498  Volume: 455.375
  Hydrophobic surface: 653.512  Hydrophilic surface: 95.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs00857421
CHEMDIV-ZINC00707872