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PUBCHEM-ZINC02062712

 MMsINC code: MMs02868034
Type: Ionized
Formula: C22H32NO2+
SMILES:   OC(C([NH2+]C(C(O)c1ccccc1)CCC)CCC)c1ccccc1
InChI:   InChI=1/C22H31NO2/c1-3-11-19(21(24)17-13-7-5-8-14-17)23-20(12-4-2)22(25)18-15-9-6-10-16-18/h5-10,13-16,19-25H,3-4,11-12H2,1-2H3/p+1/t19-,20-,21+,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.6917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.503 g/mol  logS: -4.55221  SlogP: 3.5454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.23594  Sterimol/B1: 2.46932  Sterimol/B2: 2.48055  Sterimol/B3: 7.18888
  Sterimol/B4: 9.70934  Sterimol/L: 16.5753 
 
 Surface and Volume Properties
  Accessible surface: 654.42  Positive charged surface: 444.344  Negative charged surface: 210.077  Volume: 379.625
  Hydrophobic surface: 552.403  Hydrophilic surface: 102.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs02868033
PUBCHEM-ZINC02062712