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PUBCHEM-ZINC06294350

 MMsINC code: MMs03662420
Type: Ionized
Formula: C24H29N2O4+
SMILES:   Oc1cc(ccc1)C\1N(CCC[NH+](CC)CC)C(=O)C(=O)/C/1=C(/O)\c1ccccc1
InChI:   InChI=1/C24H28N2O4/c1-3-25(4-2)14-9-15-26-21(18-12-8-13-19(27)16-18)20(23(29)24(26)30)22(28)17-10-6-5-7-11-17/h5-8,10-13,16,21,27-28H,3-4,9,14-15H2,1-2H3/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)=70.1379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.506 g/mol  logS: -4.23034  SlogP: 2.2242  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.205138  Sterimol/B1: 3.46779  Sterimol/B2: 4.74679  Sterimol/B3: 6.11988
  Sterimol/B4: 7.28232  Sterimol/L: 15.7683 
 
 Surface and Volume Properties
  Accessible surface: 697.162  Positive charged surface: 450.166  Negative charged surface: 246.996  Volume: 412.125
  Hydrophobic surface: 479.772  Hydrophilic surface: 217.39
 
 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:


MMs03662413
PUBCHEM-ZINC06294350