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CHEMDIV-ZINC06901042

 MMsINC code: MMs01059054
Type: Neutral
Formula: C24H26N2O4
SMILES:   O1c2c(c3c(oc(C(=O)NCc4cccnc4)c3C)cc2)C(O)CC12CCCCC2
InChI:   InChI=1/C24H26N2O4/c1-15-20-18(29-22(15)23(28)26-14-16-6-5-11-25-13-16)7-8-19-21(20)17(27)12-24(30-19)9-3-2-4-10-24/h5-8,11,13,17,27H,2-4,9-10,12,14H2,1H3,(H,26,28)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.8611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.482 g/mol  logS: -5.44264  SlogP: 4.94692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045634  Sterimol/B1: 2.11303  Sterimol/B2: 3.74929  Sterimol/B3: 3.88741
  Sterimol/B4: 7.24301  Sterimol/L: 20.0027 
 
 Surface and Volume Properties
  Accessible surface: 666.046  Positive charged surface: 482.269  Negative charged surface: 178.406  Volume: 386.625
  Hydrophobic surface: 566.835  Hydrophilic surface: 99.211
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Ions/Tautomers related molecules: no related molecules available.