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AURORAFEINCHEMIE-ZINC00083421

 MMsINC code: MMs00445732
Type: Neutral
Formula: C16H21N2+
SMILES:   [NH2+]1CCc2c([nH]c3c2cccc3)C12CCCCC2
InChI:   InChI=1/C16H20N2/c1-4-9-16(10-5-1)15-13(8-11-17-16)12-6-2-3-7-14(12)18-15/h2-3,6-7,17-18H,1,4-5,8-11H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.2182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.358 g/mol  logS: -3.19882  SlogP: 2.75827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109121  Sterimol/B1: 3.70442  Sterimol/B2: 3.71604  Sterimol/B3: 4.45112
  Sterimol/B4: 5.08752  Sterimol/L: 13.9232 
 
 Surface and Volume Properties
  Accessible surface: 463.961  Positive charged surface: 343.445  Negative charged surface: 114.812  Volume: 259.125
  Hydrophobic surface: 424.067  Hydrophilic surface: 39.894
 
 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


MMs00445733
AURORAFEINCHEMIE-ZINC00083421