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IBS-ZINC05427224

 MMsINC code: MMs01946540
Type: Ionized
Formula: C24H30N2O5+2
SMILES:   O1C=C(C(=O)c2c1c(C[NH+]1CC[NH+](CC1)CC)c(O)cc2)c1cc(OC)c(OC)
cc1
InChI:   InChI=1/C24H28N2O5/c1-4-25-9-11-26(12-10-25)14-18-20(27)7-6-17-23(28)19(15-31-24(17)18)16-5-8-21(29-2)22(13-16)30-3/h5-8,13,15,27H,4,9-12,14H2,1-3H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.92 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.513 g/mol  logS: -4.1947  SlogP: 0.5953  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0890962  Sterimol/B1: 2.45661  Sterimol/B2: 2.51033  Sterimol/B3: 6.9029
  Sterimol/B4: 7.85238  Sterimol/L: 21.4611 
 
 Surface and Volume Properties
  Accessible surface: 735.39  Positive charged surface: 578.308  Negative charged surface: 157.082  Volume: 419.375
  Hydrophobic surface: 597.449  Hydrophilic surface: 137.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs01946539
IBS-ZINC05427224