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PUBCHEM-ZINC06382262

 MMsINC code: MMs03696930
Type: Ionized
Formula: C24H29N2O4+
SMILES:   Oc1ccc(cc1)C\1N(CCC[NH+](C)C)C(=O)C(=O)/C/1=C(\O)/c1cc(ccc1C
)C
InChI:   InChI=1/C24H28N2O4/c1-15-6-7-16(2)19(14-15)22(28)20-21(17-8-10-18(27)11-9-17)26(24(30)23(20)29)13-5-12-25(3)4/h6-11,14,21,27-28H,5,12-13H2,1-4H3/p+1/b22-20+/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.9657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.506 g/mol  logS: -4.52376  SlogP: 2.06084  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0907608  Sterimol/B1: 2.09112  Sterimol/B2: 3.15188  Sterimol/B3: 5.30201
  Sterimol/B4: 12.3667  Sterimol/L: 17.1342 
 
 Surface and Volume Properties
  Accessible surface: 707.297  Positive charged surface: 489.161  Negative charged surface: 218.136  Volume: 412
  Hydrophobic surface: 511.703  Hydrophilic surface: 195.594
 
 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:


MMs03696923
PUBCHEM-ZINC06382262