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PUBCHEM-ZINC01603993

 MMsINC code: MMs02815921
Type: Neutral
Formula: C11H15N
SMILES:   N1(CCc2c1cccc2)CCC
InChI:   InChI=1/C11H15N/c1-2-8-12-9-7-10-5-3-4-6-11(10)12/h3-6H,2,7-9H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.7018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.248 g/mol  logS: -2.02514  SlogP: 2.45907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132059  Sterimol/B1: 2.52191  Sterimol/B2: 3.82201  Sterimol/B3: 4.00469
  Sterimol/B4: 5.13925  Sterimol/L: 10.7578 
 
 Surface and Volume Properties
  Accessible surface: 372.334  Positive charged surface: 266.851  Negative charged surface: 105.483  Volume: 180.625
  Hydrophobic surface: 330.311  Hydrophilic surface: 42.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: no related molecules available.