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PUBCHEM-ZINC05162445

 MMsINC code: MMs03217929
Type: Neutral
Formula: C11H15N
SMILES:   N(C1CCCC1)c1ccccc1
InChI:   InChI=1/C11H15N/c1-2-6-10(7-3-1)12-11-8-4-5-9-11/h1-3,6-7,11-12H,4-5,8-9H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.5283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.248 g/mol  logS: -2.13726  SlogP: 3.0411  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105381  Sterimol/B1: 3.21577  Sterimol/B2: 3.46104  Sterimol/B3: 3.6815
  Sterimol/B4: 4.2133  Sterimol/L: 12.1072 
 
 Surface and Volume Properties
  Accessible surface: 383.284  Positive charged surface: 255.773  Negative charged surface: 127.511  Volume: 182.75
  Hydrophobic surface: 371.536  Hydrophilic surface: 11.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.