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IBS-ZINC04026241

 MMsINC code: MMs01874905
Type: Neutral
Formula: C18H21N2+
SMILES:   [NH+]12C(C3C(CC=CC3)C1)c1[nH]c3c(c1CC2)cccc3
InChI:   InChI=1/C18H20N2/c1-2-6-13-12(5-1)11-20-10-9-15-14-7-3-4-8-16(14)19-17(15)18(13)20/h1-4,7-8,12-13,18-19H,5-6,9-11H2/p+1/t12-,13-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.0678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.38 g/mol  logS: -2.57863  SlogP: 2.34147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0903321  Sterimol/B1: 3.19841  Sterimol/B2: 3.84734  Sterimol/B3: 4.21226
  Sterimol/B4: 5.02362  Sterimol/L: 14.2157 
 
 Surface and Volume Properties
  Accessible surface: 495.247  Positive charged surface: 359.982  Negative charged surface: 129.631  Volume: 276.375
  Hydrophobic surface: 431.345  Hydrophilic surface: 63.902
 
 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


MMs01874906
IBS-ZINC04026241