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PUBCHEM-ZINC05979259

 MMsINC code: MMs03474635
Type: Ionized
Formula: C22H26N3O4+
SMILES:   Oc1cc(ccc1)C\1N(CC[NH+](CC)CC)C(=O)C(=O)/C/1=C(/O)\c1ccncc1
InChI:   InChI=1/C22H25N3O4/c1-3-24(4-2)12-13-25-19(16-6-5-7-17(26)14-16)18(21(28)22(25)29)20(27)15-8-10-23-11-9-15/h5-11,14,19,26-27H,3-4,12-13H2,1-2H3/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)=76.6547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.467 g/mol  logS: -2.77043  SlogP: 1.2291  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.238072  Sterimol/B1: 2.50814  Sterimol/B2: 5.25519  Sterimol/B3: 5.65323
  Sterimol/B4: 7.67132  Sterimol/L: 15.4988 
 
 Surface and Volume Properties
  Accessible surface: 653.669  Positive charged surface: 439.482  Negative charged surface: 214.186  Volume: 389.5
  Hydrophobic surface: 423.092  Hydrophilic surface: 230.577
 
 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:


MMs03474628
PUBCHEM-ZINC05979259