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PUBCHEM-ZINC05003961

 MMsINC code: MMs03188762
Type: Ionized
Formula: C24H34N3O3+
SMILES:   O(CC(O)C[NH+]1CCN(CC1)CC(=O)Nc1ccc(cc1C)C)c1cc(ccc1)C
InChI:   InChI=1/C24H33N3O3/c1-18-5-4-6-22(14-18)30-17-21(28)15-26-9-11-27(12-10-26)16-24(29)25-23-8-7-19(2)13-20(23)3/h4-8,13-14,21,28H,9-12,15-17H2,1-3H3,(H,25,29)/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.554 g/mol  logS: -4.25769  SlogP: 1.19076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0555988  Sterimol/B1: 2.78848  Sterimol/B2: 2.80885  Sterimol/B3: 5.93904
  Sterimol/B4: 6.77059  Sterimol/L: 24.3764 
 
 Surface and Volume Properties
  Accessible surface: 783.603  Positive charged surface: 554.508  Negative charged surface: 229.095  Volume: 429.75
  Hydrophobic surface: 698.122  Hydrophilic surface: 85.481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs03188761
PUBCHEM-ZINC05003961