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ASINEX-ZINC00099336

 MMsINC code: MMs00074642
Type: Neutral
Formula: C19H23N2+
SMILES:   [nH+]1c2c([nH]c1C(C)c1ccc(cc1)CC(C)C)cccc2
InChI:   InChI=1/C19H22N2/c1-13(2)12-15-8-10-16(11-9-15)14(3)19-20-17-6-4-5-7-18(17)21-19/h4-11,13-14H,12H2,1-3H3,(H,20,21)/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.407 g/mol  logS: -5.63629  SlogP: 4.33227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0607756  Sterimol/B1: 3.1811  Sterimol/B2: 3.64602  Sterimol/B3: 4.27621
  Sterimol/B4: 7.60686  Sterimol/L: 16.0569 
 
 Surface and Volume Properties
  Accessible surface: 557.484  Positive charged surface: 379.758  Negative charged surface: 177.726  Volume: 308
  Hydrophobic surface: 457.238  Hydrophilic surface: 100.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules


MMs00074643
ASINEX-ZINC00099336