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PUBCHEM-ZINC06382262

 MMsINC code: MMs03696928
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)=68.5232 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: 0.215631  Sterimol/B1: 3.00327  Sterimol/B2: 6.21845  Sterimol/B3: 6.22596
  Sterimol/B4: 7.29043  Sterimol/L: 16.715 
 
 Surface and Volume Properties
  Accessible surface: 680.21  Positive charged surface: 465.479  Negative charged surface: 214.731  Volume: 412.625
  Hydrophobic surface: 465.091  Hydrophilic surface: 215.119
 
 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