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NIH-ZINC05235329

 MMsINC code: MMs02536738
Type: Ionized
Formula: C22H26N3O4+
SMILES:   O(C)c1cc(ccc1)C1N(CCC[NH+](C)C)C(=O)C(=O)C1C(=O)c1ccncc1
InChI:   InChI=1/C22H25N3O4/c1-24(2)12-5-13-25-19(16-6-4-7-17(14-16)29-3)18(21(27)22(25)28)20(26)15-8-10-23-11-9-15/h4,6-11,14,18-19H,5,12-13H2,1-3H3/p+1/t18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.8343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.467 g/mol  logS: -2.62845  SlogP: 0.6718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123013  Sterimol/B1: 3.85985  Sterimol/B2: 5.08688  Sterimol/B3: 5.87522
  Sterimol/B4: 6.67757  Sterimol/L: 16.817 
 
 Surface and Volume Properties
  Accessible surface: 650.059  Positive charged surface: 501.279  Negative charged surface: 148.78  Volume: 393
  Hydrophobic surface: 468.191  Hydrophilic surface: 181.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02536733
NIH-ZINC05235329