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PUBCHEM-ZINC05973581

 MMsINC code: MMs03469173
Type: Neutral
Formula: C12H19N
SMILES:   N(Cc1cc(ccc1)C)CCCC
InChI:   InChI=1/C12H19N/c1-3-4-8-13-10-12-7-5-6-11(2)9-12/h5-7,9,13H,3-4,8,10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.2728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.291 g/mol  logS: -2.6435  SlogP: 3.15112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0625604  Sterimol/B1: 2.29258  Sterimol/B2: 3.66421  Sterimol/B3: 4.25074
  Sterimol/B4: 4.65526  Sterimol/L: 14.6232 
 
 Surface and Volume Properties
  Accessible surface: 450.412  Positive charged surface: 322.941  Negative charged surface: 127.471  Volume: 209.25
  Hydrophobic surface: 406.466  Hydrophilic surface: 43.946
 
 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


MMs03469174
PUBCHEM-ZINC05973581