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PUBCHEM-ZINC05605300

 MMsINC code: MMs03322517
Type: Ionized
Formula: C19H22NO2+
SMILES:   O1C2c3c(cccc3)C1(c1c(cccc1)C2O)CCC[NH2+]C
InChI:   InChI=1/C19H21NO2/c1-20-12-6-11-19-15-9-4-2-7-13(15)17(21)18(22-19)14-8-3-5-10-16(14)19/h2-5,7-10,17-18,20-21H,6,11-12H2,1H3/p+1/t17-,18+,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.39 g/mol  logS: -3.45733  SlogP: 2.5244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202936  Sterimol/B1: 4.24945  Sterimol/B2: 4.32324  Sterimol/B3: 4.62256
  Sterimol/B4: 6.72054  Sterimol/L: 14.4948 
 
 Surface and Volume Properties
  Accessible surface: 543.124  Positive charged surface: 388.158  Negative charged surface: 154.965  Volume: 304.75
  Hydrophobic surface: 434.044  Hydrophilic surface: 109.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs03322516
PUBCHEM-ZINC05605300