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ACDBLOCKS-ZINC01235018

 MMsINC code: MMs00000256
Type: Neutral
Formula: C13H19N2+
SMILES:   [NH3+]CCc1c2c([nH]c1C)cc(cc2C)C
InChI:   InChI=1/C13H18N2/c1-8-6-9(2)13-11(4-5-14)10(3)15-12(13)7-8/h6-7,15H,4-5,14H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.6195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.309 g/mol  logS: -2.63801  SlogP: 1.87753  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058407  Sterimol/B1: 2.54369  Sterimol/B2: 3.32721  Sterimol/B3: 4.63422
  Sterimol/B4: 5.6355  Sterimol/L: 12.7328 
 
 Surface and Volume Properties
  Accessible surface: 442.017  Positive charged surface: 317.119  Negative charged surface: 121.161  Volume: 229.875
  Hydrophobic surface: 337.197  Hydrophilic surface: 104.82
 
 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


MMs00000257
ACDBLOCKS-ZINC01235018