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IBS-ZINC05477882

 MMsINC code: MMs01951305
Type: Ionized
Formula: C23H34N3O5+
SMILES:   O(C)c1ccc2n(C)c(C)c(c2c1NC(=O)C[NH+]1CCCCC1CCO)C(OCC)=O
InChI:   InChI=1/C23H33N3O5/c1-5-31-23(29)20-15(2)25(3)17-9-10-18(30-4)22(21(17)20)24-19(28)14-26-12-7-6-8-16(26)11-13-27/h9-10,16,27H,5-8,11-14H2,1-4H3,(H,24,28)/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.541 g/mol  logS: -3.47047  SlogP: 1.78952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112514  Sterimol/B1: 2.48666  Sterimol/B2: 4.22653  Sterimol/B3: 6.01594
  Sterimol/B4: 11.529  Sterimol/L: 16.6392 
 
 Surface and Volume Properties
  Accessible surface: 720.956  Positive charged surface: 564.242  Negative charged surface: 151.551  Volume: 431.375
  Hydrophobic surface: 602.348  Hydrophilic surface: 118.608
 
 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:


MMs01951304
IBS-ZINC05477882