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PUBCHEM-ZINC00626609

 MMsINC code: MMs02715303
Type: Ionized
Formula: C20H29N2O4+
SMILES:   Oc1ccc(cc1)C\1N(CC[NH+](C(C)C)C(C)C)C(=O)C(=O)/C/1=C(\O)/C
InChI:   InChI=1/C20H28N2O4/c1-12(2)21(13(3)4)10-11-22-18(15-6-8-16(24)9-7-15)17(14(5)23)19(25)20(22)26/h6-9,12-13,18,23-24H,10-11H2,1-5H3/p+1/b17-14+/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.5859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.462 g/mol  logS: -2.92245  SlogP: 1.4738  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.191968  Sterimol/B1: 2.50669  Sterimol/B2: 5.55569  Sterimol/B3: 6.01091
  Sterimol/B4: 6.21432  Sterimol/L: 15.0954 
 
 Surface and Volume Properties
  Accessible surface: 606.801  Positive charged surface: 392.5  Negative charged surface: 214.301  Volume: 367.75
  Hydrophobic surface: 382.37  Hydrophilic surface: 224.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs02715295
PUBCHEM-ZINC00626609