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ENAMINE-ZINC03334634

 MMsINC code: MMs01378987
Type: Neutral
Formula: C24H22N2O5
SMILES:   O1c2c(cc(C(C)C)c(c2)C)C(=CC1=O)COC(=O)c1ccc(NC(=O)CC#N)cc1
InChI:   InChI=1/C24H22N2O5/c1-14(2)19-12-20-17(11-23(28)31-21(20)10-15(19)3)13-30-24(29)16-4-6-18(7-5-16)26-22(27)8-9-25/h4-7,10-12,14H,8,13H2,1-3H3,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.449 g/mol  logS: -7.39632  SlogP: 4.13  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0174696  Sterimol/B1: 3.39724  Sterimol/B2: 3.80027  Sterimol/B3: 5.52855
  Sterimol/B4: 5.75797  Sterimol/L: 21.9806 
 
 Surface and Volume Properties
  Accessible surface: 714.444  Positive charged surface: 410.258  Negative charged surface: 304.186  Volume: 394.875
  Hydrophobic surface: 441.869  Hydrophilic surface: 272.575
 
 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.