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ALFAAESAR-ZINC02579272

 MMsINC code: MMs00024113
Type: Tautomer
Formula: C11H17N
SMILES:   NCc1ccc(cc1)CCCC
InChI:   InChI=1/C11H17N/c1-2-3-4-10-5-7-11(9-12)8-6-10/h5-8H,2-4,9,12H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.8868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.264 g/mol  logS: -3.06938  SlogP: 2.75427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0664648  Sterimol/B1: 2.14922  Sterimol/B2: 3.65091  Sterimol/B3: 3.65775
  Sterimol/B4: 4.08354  Sterimol/L: 14.5061 
 
 Surface and Volume Properties
  Accessible surface: 418.276  Positive charged surface: 300.202  Negative charged surface: 118.074  Volume: 192.75
  Hydrophobic surface: 319.996  Hydrophilic surface: 98.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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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Parent related molecule:


MMs00024112
ALFAAESAR-ZINC02579272