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IBS-ZINC02308449

 MMsINC code: MMs01828920
Type: Ionized
Formula: C24H28N3O4+
SMILES:   O(C)c1cc2c([nH]c(C(OCC)=O)c2NC(=O)C([NH+]2CCc3c(C2)cccc3)C)c
c1
InChI:   InChI=1/C24H27N3O4/c1-4-31-24(29)22-21(19-13-18(30-3)9-10-20(19)25-22)26-23(28)15(2)27-12-11-16-7-5-6-8-17(16)14-27/h5-10,13,15,25H,4,11-12,14H2,1-3H3,(H,26,28)/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.505 g/mol  logS: -4.94159  SlogP: 2.58777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0628013  Sterimol/B1: 2.50893  Sterimol/B2: 3.99684  Sterimol/B3: 4.43947
  Sterimol/B4: 11.8868  Sterimol/L: 18.8816 
 
 Surface and Volume Properties
  Accessible surface: 727.395  Positive charged surface: 508.261  Negative charged surface: 213.876  Volume: 414.875
  Hydrophobic surface: 597.572  Hydrophilic surface: 129.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs01828919
IBS-ZINC02308449