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IBS-ZINC05180203

 MMsINC code: MMs01927936
Type: Ionized
Formula: C23H28N3O5+
SMILES:   O=C1/C(=C(\O)/c2c(C)c([nH]c2C)C(OC)=O)/C(N(CC[NH+](C)C)C1=O)
c1ccccc1
InChI:   InChI=1/C23H27N3O5/c1-13-16(14(2)24-18(13)23(30)31-5)20(27)17-19(15-9-7-6-8-10-15)26(12-11-25(3)4)22(29)21(17)28/h6-10,19,24,27H,11-12H2,1-5H3/p+1/b20-17+/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.493 g/mol  logS: -3.18783  SlogP: 1.07984  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0989429  Sterimol/B1: 2.13861  Sterimol/B2: 3.62485  Sterimol/B3: 6.58262
  Sterimol/B4: 7.15275  Sterimol/L: 19.5259 
 
 Surface and Volume Properties
  Accessible surface: 694.043  Positive charged surface: 504.793  Negative charged surface: 189.249  Volume: 417.25
  Hydrophobic surface: 486.976  Hydrophilic surface: 207.067
 
 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:


MMs01927929
IBS-ZINC05180203