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CHEMBRIDGE-ZINC01126902

 MMsINC code: MMs00665991
Type: Neutral
Formula: C24H27N3O5
SMILES:   O(C(C(OCC)=O)C)c1ccc(cc1)C1NC(=O)NC(C)=C1C(=O)Nc1ccccc1C
InChI:   InChI=1/C24H27N3O5/c1-5-31-23(29)16(4)32-18-12-10-17(11-13-18)21-20(15(3)25-24(30)27-21)22(28)26-19-9-7-6-8-14(19)2/h6-13,16,21H,5H2,1-4H3,(H,26,28)(H2,25,27,30)/t16-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.4574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.496 g/mol  logS: -5.37926  SlogP: 3.68752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15547  Sterimol/B1: 2.80205  Sterimol/B2: 6.32434  Sterimol/B3: 6.58482
  Sterimol/B4: 7.7372  Sterimol/L: 16.8802 
 
 Surface and Volume Properties
  Accessible surface: 734.34  Positive charged surface: 452.395  Negative charged surface: 281.944  Volume: 416.75
  Hydrophobic surface: 533.199  Hydrophilic surface: 201.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules: no related molecules available.