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PUBCHEM-ZINC04773139

 MMsINC code: MMs03168902
Type: Ionized
Formula: C15H21N2+
SMILES:   [NH+]1(CC(CCC1)C)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C15H20N2/c1-12-5-4-8-17(10-12)11-13-9-16-15-7-3-2-6-14(13)15/h2-3,6-7,9,12,16H,4-5,8,10-11H2,1H3/p+1/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.347 g/mol  logS: -2.47776  SlogP: 2.2491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122704  Sterimol/B1: 3.21708  Sterimol/B2: 3.44894  Sterimol/B3: 4.16184
  Sterimol/B4: 5.90594  Sterimol/L: 13.525 
 
 Surface and Volume Properties
  Accessible surface: 470.111  Positive charged surface: 341.627  Negative charged surface: 125.52  Volume: 251.75
  Hydrophobic surface: 394.638  Hydrophilic surface: 75.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03168901
PUBCHEM-ZINC04773139