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IBS-ZINC02325820

 MMsINC code: MMs01832927
Type: Ionized
Formula: C24H28N3O4+
SMILES:   O(C)c1cc2c([nH]c(C(OCC)=O)c2NC(=O)CC[NH+]2CCc3c(C2)cccc3)cc1
InChI:   InChI=1/C24H27N3O4/c1-3-31-24(29)23-22(19-14-18(30-2)8-9-20(19)25-23)26-21(28)11-13-27-12-10-16-6-4-5-7-17(16)15-27/h4-9,14,25H,3,10-13,15H2,1-2H3,(H,26,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.8023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.505 g/mol  logS: -4.4963  SlogP: 2.58937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0228384  Sterimol/B1: 2.55618  Sterimol/B2: 3.32781  Sterimol/B3: 3.52742
  Sterimol/B4: 13.6123  Sterimol/L: 19.2979 
 
 Surface and Volume Properties
  Accessible surface: 751.455  Positive charged surface: 533.841  Negative charged surface: 211.518  Volume: 414.875
  Hydrophobic surface: 614.159  Hydrophilic surface: 137.296
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs01832926
IBS-ZINC02325820