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IBS-ZINC01280223

 MMsINC code: MMs01765895
Type: Neutral
Formula: C19H19N2+
SMILES:   [NH+]12C(c3c(C1)cccc3)c1[nH]c3c(c1CC2C)cccc3
InChI:   InChI=1/C19H18N2/c1-12-10-16-15-8-4-5-9-17(15)20-18(16)19-14-7-3-2-6-13(14)11-21(12)19/h2-9,12,19-20H,10-11H2,1H3/p+1/t12-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.1599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.375 g/mol  logS: -4.07614  SlogP: 2.96227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0440695  Sterimol/B1: 2.32945  Sterimol/B2: 2.57991  Sterimol/B3: 3.40109
  Sterimol/B4: 9.24246  Sterimol/L: 14.3451 
 
 Surface and Volume Properties
  Accessible surface: 503.723  Positive charged surface: 314.892  Negative charged surface: 182.864  Volume: 285.125
  Hydrophobic surface: 458.954  Hydrophilic surface: 44.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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


MMs01765896
IBS-ZINC01280223