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CHEMBRIDGE-ZINC04614541

 MMsINC code: MMs00773343
Type: Neutral
Formula: C24H30N2O5
SMILES:   O1c2cc(ccc2OC1)CN1CCC(CC1)C(=O)NCCc1cc(OC)c(OC)cc1
InChI:   InChI=1/C24H30N2O5/c1-28-20-5-3-17(13-22(20)29-2)7-10-25-24(27)19-8-11-26(12-9-19)15-18-4-6-21-23(14-18)31-16-30-21/h3-6,13-14,19H,7-12,15-16H2,1-2H3,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.513 g/mol  logS: -3.62299  SlogP: 3.26977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044758  Sterimol/B1: 2.52385  Sterimol/B2: 3.20511  Sterimol/B3: 5.20539
  Sterimol/B4: 7.62536  Sterimol/L: 21.8317 
 
 Surface and Volume Properties
  Accessible surface: 758.1  Positive charged surface: 588.515  Negative charged surface: 169.585  Volume: 414.25
  Hydrophobic surface: 638.382  Hydrophilic surface: 119.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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


MMs00773344
CHEMBRIDGE-ZINC04614541