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PUBCHEM-ZINC05800169

 MMsINC code: MMs03391733
Type: Ionized
Formula: C23H26N3O5+
SMILES:   O1CC[NH+](CC1)CCN1C(C(C(=O)c2cc(OC)ccc2)C(=O)C1=O)c1ncccc1
InChI:   InChI=1/C23H25N3O5/c1-30-17-6-4-5-16(15-17)21(27)19-20(18-7-2-3-8-24-18)26(23(29)22(19)28)10-9-25-11-13-31-14-12-25/h2-8,15,19-20H,9-14H2,1H3/p+1/t19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.477 g/mol  logS: -2.87108  SlogP: 0.0523  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106921  Sterimol/B1: 2.42618  Sterimol/B2: 3.67294  Sterimol/B3: 5.83721
  Sterimol/B4: 11.6588  Sterimol/L: 17.0742 
 
 Surface and Volume Properties
  Accessible surface: 708.108  Positive charged surface: 501.524  Negative charged surface: 206.584  Volume: 408.625
  Hydrophobic surface: 573.913  Hydrophilic surface: 134.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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:


MMs03391732
PUBCHEM-ZINC05800169