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PUBCHEM-ZINC06380064

 MMsINC code: MMs03693569
Type: Ionized
Formula: C22H28N3O4+
SMILES:   o1c(ccc1C)C\1N(CCC[NH+](CC)CC)C(=O)C(=O)/C/1=C(\O)/c1ccncc1
InChI:   InChI=1/C22H27N3O4/c1-4-24(5-2)13-6-14-25-19(17-8-7-15(3)29-17)18(21(27)22(25)28)20(26)16-9-11-23-12-10-16/h7-12,19,26H,4-6,13-14H2,1-3H3/p+1/b20-18+/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.6288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.483 g/mol  logS: -3.39911  SlogP: 1.81502  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.118201  Sterimol/B1: 2.27447  Sterimol/B2: 6.07519  Sterimol/B3: 6.61234
  Sterimol/B4: 7.59323  Sterimol/L: 16.989 
 
 Surface and Volume Properties
  Accessible surface: 719.629  Positive charged surface: 509.288  Negative charged surface: 210.341  Volume: 396.25
  Hydrophobic surface: 539.241  Hydrophilic surface: 180.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs03693563
PUBCHEM-ZINC06380064