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IBS-ZINC05052296

 MMsINC code: MMs01918916
Type: Ionized
Formula: C24H27N2O4+
SMILES:   O(CC=C)c1cc(ccc1)C1N(CC[NH+](C)C)C(=O)C(O)=C1C(=O)c1ccccc1
InChI:   InChI=1/C24H26N2O4/c1-4-15-30-19-12-8-11-18(16-19)21-20(22(27)17-9-6-5-7-10-17)23(28)24(29)26(21)14-13-25(2)3/h4-12,16,21,28H,1,13-15H2,2-3H3/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.0411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.49 g/mol  logS: -4.28271  SlogP: 2.0697  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.307461  Sterimol/B1: 2.65567  Sterimol/B2: 5.04429  Sterimol/B3: 6.22818
  Sterimol/B4: 9.46626  Sterimol/L: 14.663 
 
 Surface and Volume Properties
  Accessible surface: 704.534  Positive charged surface: 476.589  Negative charged surface: 227.945  Volume: 409.75
  Hydrophobic surface: 476.527  Hydrophilic surface: 228.007
 
 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:


MMs01918911
IBS-ZINC05052296