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CHEMDIV-ZINC01856132

 MMsINC code: MMs00868978
Type: Neutral
Formula: C15H19N2+
SMILES:   [NH+]1(CCC(=CC1)c1c2c([nH]c1)cccc2)CC
InChI:   InChI=1/C15H18N2/c1-2-17-9-7-12(8-10-17)14-11-16-15-6-4-3-5-13(14)15/h3-7,11,16H,2,8-10H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.5231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.331 g/mol  logS: -2.39522  SlogP: 1.8598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541874  Sterimol/B1: 3.08073  Sterimol/B2: 3.35395  Sterimol/B3: 3.56987
  Sterimol/B4: 5.95374  Sterimol/L: 14.6517 
 
 Surface and Volume Properties
  Accessible surface: 473.309  Positive charged surface: 335.854  Negative charged surface: 134.004  Volume: 246
  Hydrophobic surface: 372.095  Hydrophilic surface: 101.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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


MMs00868979
CHEMDIV-ZINC01856132