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PUBCHEM-ZINC02029453

 MMsINC code: MMs02858559
Type: Neutral
Formula: C13H19N
SMILES:   N1CC(C1)(CCCC)c1ccccc1
InChI:   InChI=1/C13H19N/c1-2-3-9-13(10-14-11-13)12-7-5-4-6-8-12/h4-8,14H,2-3,9-11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.2253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.302 g/mol  logS: -2.95768  SlogP: 2.7178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.272063  Sterimol/B1: 2.89432  Sterimol/B2: 3.30878  Sterimol/B3: 3.96108
  Sterimol/B4: 6.94591  Sterimol/L: 11.1104 
 
 Surface and Volume Properties
  Accessible surface: 423.611  Positive charged surface: 251.538  Negative charged surface: 116.381  Volume: 217
  Hydrophobic surface: 342.843  Hydrophilic surface: 80.768
 
 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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Ions/Tautomers related molecules


MMs02858560
PUBCHEM-ZINC02029453