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IBS-ZINC06755191

 MMsINC code: MMs01967702
Type: Neutral
Formula: C24H28N2O5
SMILES:   O\1c2c(C(=O)/C/1=C\c1cc(OC)ccc1OC)c(cc(O)c2CN1CCN(CC1)C)C
InChI:   InChI=1/C24H28N2O5/c1-15-11-19(27)18(14-26-9-7-25(2)8-10-26)24-22(15)23(28)21(31-24)13-16-12-17(29-3)5-6-20(16)30-4/h5-6,11-13,27H,7-10,14H2,1-4H3/b21-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.497 g/mol  logS: -4.6794  SlogP: 3.34782  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0869267  Sterimol/B1: 2.11178  Sterimol/B2: 3.83407  Sterimol/B3: 4.20659
  Sterimol/B4: 11.9161  Sterimol/L: 16.2183 
 
 Surface and Volume Properties
  Accessible surface: 684.834  Positive charged surface: 543.042  Negative charged surface: 141.792  Volume: 411.375
  Hydrophobic surface: 602.752  Hydrophilic surface: 82.082
 
 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


MMs01967703
IBS-ZINC06755191