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IBS-ZINC01752847

 MMsINC code: MMs01772715
Type: Ionized
Formula: C22H28N3O6+
SMILES:   o1c(ccc1C)C1N(CC[NH+](C)C)C(=O)C(O)=C1C(=O)c1c(C)c([nH]c1C)C
(OC)=O
InChI:   InChI=1/C22H27N3O6/c1-11-7-8-14(31-11)18-16(20(27)21(28)25(18)10-9-24(4)5)19(26)15-12(2)17(22(29)30-6)23-13(15)3/h7-8,18,23,27H,9-10H2,1-6H3/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.6075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.481 g/mol  logS: -3.25279  SlogP: 1.13786  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.313578  Sterimol/B1: 2.52649  Sterimol/B2: 3.36397  Sterimol/B3: 7.55794
  Sterimol/B4: 8.15929  Sterimol/L: 16.0572 
 
 Surface and Volume Properties
  Accessible surface: 679.743  Positive charged surface: 500.195  Negative charged surface: 179.548  Volume: 414.5
  Hydrophobic surface: 459.037  Hydrophilic surface: 220.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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:


MMs01772709
IBS-ZINC01752847