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IBS-ZINC05342284

 MMsINC code: MMs01940235
Type: Neutral
Formula: C23H24N2O5
SMILES:   O\1c2c(ccc(O)c2CN2CCN(CC2)CC)C(=O)/C/1=C\c1cc2OCOc2cc1
InChI:   InChI=1/C23H24N2O5/c1-2-24-7-9-25(10-8-24)13-17-18(26)5-4-16-22(27)21(30-23(16)17)12-15-3-6-19-20(11-15)29-14-28-19/h3-6,11-12,26H,2,7-10,13-14H2,1H3/b21-12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.454 g/mol  logS: -4.38703  SlogP: 3.141  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0876516  Sterimol/B1: 2.45394  Sterimol/B2: 2.80766  Sterimol/B3: 5.05178
  Sterimol/B4: 9.68391  Sterimol/L: 16.6845 
 
 Surface and Volume Properties
  Accessible surface: 666.409  Positive charged surface: 472.08  Negative charged surface: 194.328  Volume: 382.5
  Hydrophobic surface: 496.737  Hydrophilic surface: 169.672
 
 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


MMs01940236
IBS-ZINC05342284