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PUBCHEM-ZINC05979224

 MMsINC code: MMs03474540
Type: Ionized
Formula: C23H28N3O4+
SMILES:   Oc1cc(ccc1)C\1N(CCC[NH+](CC)CC)C(=O)C(=O)/C/1=C(\O)/c1ccncc1
InChI:   InChI=1/C23H27N3O4/c1-3-25(4-2)13-6-14-26-20(17-7-5-8-18(27)15-17)19(22(29)23(26)30)21(28)16-9-11-24-12-10-16/h5,7-12,15,20,27-28H,3-4,6,13-14H2,1-2H3/p+1/b21-19+/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.5519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.494 g/mol  logS: -2.9722  SlogP: 1.6192  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.10378  Sterimol/B1: 2.09303  Sterimol/B2: 4.11252  Sterimol/B3: 4.22922
  Sterimol/B4: 9.33532  Sterimol/L: 17.339 
 
 Surface and Volume Properties
  Accessible surface: 693.856  Positive charged surface: 495.075  Negative charged surface: 198.781  Volume: 412
  Hydrophobic surface: 468.445  Hydrophilic surface: 225.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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:


MMs03474534
PUBCHEM-ZINC05979224