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IBS-ZINC02296127

 MMsINC code: MMs01826355
Type: Ionized
Formula: C24H28N3O5+
SMILES:   O(C)c1cc2CC[NH+](Cc2cc1OC)CC(=O)Nc1c2cc(ccc2[nH]c1C(OC)=O)C
InChI:   InChI=1/C24H27N3O5/c1-14-5-6-18-17(9-14)22(23(25-18)24(29)32-4)26-21(28)13-27-8-7-15-10-19(30-2)20(31-3)11-16(15)12-27/h5-6,9-11,25H,7-8,12-13H2,1-4H3,(H,26,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.0981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.504 g/mol  logS: -4.81147  SlogP: 2.12619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0862659  Sterimol/B1: 2.25493  Sterimol/B2: 2.79206  Sterimol/B3: 6.50883
  Sterimol/B4: 10.4153  Sterimol/L: 19.9864 
 
 Surface and Volume Properties
  Accessible surface: 765.668  Positive charged surface: 585.04  Negative charged surface: 174.047  Volume: 425.5
  Hydrophobic surface: 648  Hydrophilic surface: 117.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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:


MMs01826354
IBS-ZINC02296127