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PUBCHEM-ZINC03068322

 MMsINC code: MMs02988951
Type: Neutral
Formula: C23H30N2O4
SMILES:   O(CCC)c1ccc(cc1)/C(/NO)=C\C\C=C(/NO)\c1ccc(OCCC)cc1
InChI:   InChI=1/C23H30N2O4/c1-3-16-28-20-12-8-18(9-13-20)22(24-26)6-5-7-23(25-27)19-10-14-21(15-11-19)29-17-4-2/h6-15,24-27H,3-5,16-17H2,1-2H3/b22-6-,23-7-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.503 g/mol  logS: -4.29922  SlogP: 4.9939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0608787  Sterimol/B1: 2.63962  Sterimol/B2: 3.61105  Sterimol/B3: 5.68895
  Sterimol/B4: 9.92427  Sterimol/L: 20.0645 
 
 Surface and Volume Properties
  Accessible surface: 782.762  Positive charged surface: 537.608  Negative charged surface: 245.155  Volume: 408.875
  Hydrophobic surface: 574.781  Hydrophilic surface: 207.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.