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PUBCHEM-ZINC05844569

 MMsINC code: MMs03412796
Type: Ionized
Formula: C23H27N2O4+
SMILES:   o1c2c(c(C3CC3)c1C(OCC)=O)c(OCCC[NH2+]Cc1cccnc1)ccc2
InChI:   InChI=1/C23H26N2O4/c1-2-27-23(26)22-20(17-9-10-17)21-18(7-3-8-19(21)29-22)28-13-5-12-25-15-16-6-4-11-24-14-16/h3-4,6-8,11,14,17,25H,2,5,9-10,12-13,15H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.0677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.479 g/mol  logS: -5.2854  SlogP: 3.6808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0236743  Sterimol/B1: 3.55342  Sterimol/B2: 3.77638  Sterimol/B3: 3.81627
  Sterimol/B4: 7.72124  Sterimol/L: 22.2491 
 
 Surface and Volume Properties
  Accessible surface: 730.979  Positive charged surface: 540.309  Negative charged surface: 185.943  Volume: 393
  Hydrophobic surface: 594.362  Hydrophilic surface: 136.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs03412795
PUBCHEM-ZINC05844569