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ASINEX-ZINC04142303

 MMsINC code: MMs00310369
Type: Neutral
Formula: C24H30N2O5
SMILES:   O(CC(O)CN1CCN(CC1)C(=O)c1ccccc1)c1ccc(cc1)C(OCCC)=O
InChI:   InChI=1/C24H30N2O5/c1-2-16-30-24(29)20-8-10-22(11-9-20)31-18-21(27)17-25-12-14-26(15-13-25)23(28)19-6-4-3-5-7-19/h3-11,21,27H,2,12-18H2,1H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.513 g/mol  logS: -4.02464  SlogP: 2.4511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043336  Sterimol/B1: 3.04833  Sterimol/B2: 4.48672  Sterimol/B3: 5.54921
  Sterimol/B4: 6.00629  Sterimol/L: 23.7181 
 
 Surface and Volume Properties
  Accessible surface: 768.003  Positive charged surface: 523.191  Negative charged surface: 244.812  Volume: 417.25
  Hydrophobic surface: 625.942  Hydrophilic surface: 142.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules


MMs00310370
ASINEX-ZINC04142303