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NCID-ZINC05082443

 MMsINC code: MMs02438068
Type: Neutral
Formula: C19H25N2+
SMILES:   [NH+]12C(CC3C(CCCC3)C1)c1[nH]c3c(c1CC2)cccc3
InChI:   InChI=1/C19H24N2/c1-2-6-14-12-21-10-9-16-15-7-3-4-8-17(15)20-19(16)18(21)11-13(14)5-1/h3-4,7-8,13-14,18,20H,1-2,5-6,9-12H2/p+1/t13-,14-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.3908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.423 g/mol  logS: -4.25817  SlogP: 2.95557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0440442  Sterimol/B1: 2.66649  Sterimol/B2: 3.6635  Sterimol/B3: 4.36866
  Sterimol/B4: 5.12983  Sterimol/L: 16.1427 
 
 Surface and Volume Properties
  Accessible surface: 520.962  Positive charged surface: 394.982  Negative charged surface: 120.415  Volume: 296.75
  Hydrophobic surface: 484.332  Hydrophilic surface: 36.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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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Ions/Tautomers related molecules


MMs02438069
NCID-ZINC05082443