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PUBCHEM-ZINC02016898

 MMsINC code: MMs02852782
Type: Ionized
Formula: C18H21N2+
SMILES:   [NH+]12C(c3c(CC1)cccc3)c1c(N(CC2)C)cccc1
InChI:   InChI=1/C18H20N2/c1-19-12-13-20-11-10-14-6-2-3-7-15(14)18(20)16-8-4-5-9-17(16)19/h2-9,18H,10-13H2,1H3/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.38 g/mol  logS: -3.25996  SlogP: 1.76227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190132  Sterimol/B1: 2.16624  Sterimol/B2: 4.17843  Sterimol/B3: 5.22266
  Sterimol/B4: 5.73772  Sterimol/L: 12.8338 
 
 Surface and Volume Properties
  Accessible surface: 494.009  Positive charged surface: 364.385  Negative charged surface: 129.624  Volume: 281.875
  Hydrophobic surface: 467.452  Hydrophilic surface: 26.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs02852781
PUBCHEM-ZINC02016898