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CHEMSTAR-ZINC03154757

 MMsINC code: MMs01084582
Type: Neutral
Formula: C24H28N2O5
SMILES:   O(C(=O)C)c1ccc(cc1)-c1n(c2c(c1C(OCC)=O)c(CN(C)C)c(O)cc2)CC
InChI:   InChI=1/C24H28N2O5/c1-6-26-19-12-13-20(28)18(14-25(4)5)21(19)22(24(29)30-7-2)23(26)16-8-10-17(11-9-16)31-15(3)27/h8-13,28H,6-7,14H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.497 g/mol  logS: -4.86314  SlogP: 4.7302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108591  Sterimol/B1: 2.43691  Sterimol/B2: 2.91043  Sterimol/B3: 5.82471
  Sterimol/B4: 10.6352  Sterimol/L: 17.1349 
 
 Surface and Volume Properties
  Accessible surface: 693.066  Positive charged surface: 463.023  Negative charged surface: 225.958  Volume: 413.5
  Hydrophobic surface: 545.296  Hydrophilic surface: 147.77
 
 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


MMs01084583
CHEMSTAR-ZINC03154757