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PUBCHEM-ZINC02019187

 MMsINC code: MMs02854852
Type: Ionized
Formula: C26H31N2O2+
SMILES:   O(CC[NH+](CC)CC)c1ccc(cc1)C(=O)C(Nc1ccccc1)c1ccccc1
InChI:   InChI=1/C26H30N2O2/c1-3-28(4-2)19-20-30-24-17-15-22(16-18-24)26(29)25(21-11-7-5-8-12-21)27-23-13-9-6-10-14-23/h5-18,25,27H,3-4,19-20H2,1-2H3/p+1/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.546 g/mol  logS: -5.62679  SlogP: 4.1217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0755887  Sterimol/B1: 2.3782  Sterimol/B2: 4.07826  Sterimol/B3: 4.6061
  Sterimol/B4: 8.79341  Sterimol/L: 20.1961 
 
 Surface and Volume Properties
  Accessible surface: 743.403  Positive charged surface: 486.053  Negative charged surface: 257.349  Volume: 432.5
  Hydrophobic surface: 649.87  Hydrophilic surface: 93.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02854851
PUBCHEM-ZINC02019187