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PUBCHEM-ZINC01877845

 MMsINC code: MMs02828725
Type: Neutral
Formula: C26H33N2O2+
SMILES:   O(C(=O)Cn1c2c([n+](C)c1-c1ccccc1)cccc2)C1CC(CCC1C(C)C)C
InChI:   InChI=1/C26H33N2O2/c1-18(2)21-15-14-19(3)16-24(21)30-25(29)17-28-23-13-9-8-12-22(23)27(4)26(28)20-10-6-5-7-11-20/h5-13,18-19,21,24H,14-17H2,1-4H3/q+1/t19-,21-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.562 g/mol  logS: -7.88061  SlogP: 5.7624  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0696242  Sterimol/B1: 2.76924  Sterimol/B2: 4.45804  Sterimol/B3: 4.51052
  Sterimol/B4: 9.32218  Sterimol/L: 14.9278 
 
 Surface and Volume Properties
  Accessible surface: 656.177  Positive charged surface: 453.287  Negative charged surface: 202.89  Volume: 423.125
  Hydrophobic surface: 561.516  Hydrophilic surface: 94.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.