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ENAMINE-ZINC06052814

 MMsINC code: MMs01652005
Type: Neutral
Formula: C24H26N2O4
SMILES:   O=C1N2C(=Nc3c1ccc(c3)C(OCC(=O)C13CC4CC(C1)CC(C3)C4)=O)CCC2
InChI:   InChI=1/C24H26N2O4/c27-20(24-10-14-6-15(11-24)8-16(7-14)12-24)13-30-23(29)17-3-4-18-19(9-17)25-21-2-1-5-26(21)22(18)28/h3-4,9,14-16H,1-2,5-8,10-13H2/t14-,15+,16-,24-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.482 g/mol  logS: -6.42894  SlogP: 3.9085  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0274044  Sterimol/B1: 3.10289  Sterimol/B2: 3.60642  Sterimol/B3: 3.68178
  Sterimol/B4: 5.36239  Sterimol/L: 20.9406 
 
 Surface and Volume Properties
  Accessible surface: 655.392  Positive charged surface: 465.585  Negative charged surface: 189.806  Volume: 381.875
  Hydrophobic surface: 533.148  Hydrophilic surface: 122.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.