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PUBCHEM-ZINC05792827

 MMsINC code: MMs03388144
Type: Neutral
Formula: C12H19N
SMILES:   N(Cc1ccc(cc1)C)CCCC
InChI:   InChI=1/C12H19N/c1-3-4-9-13-10-12-7-5-11(2)6-8-12/h5-8,13H,3-4,9-10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.3186 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: 0.0668967  Sterimol/B1: 2.19176  Sterimol/B2: 3.52459  Sterimol/B3: 3.79191
  Sterimol/B4: 4.5361  Sterimol/L: 15.8231 
 
 Surface and Volume Properties
  Accessible surface: 452.611  Positive charged surface: 319.358  Negative charged surface: 133.253  Volume: 210.25
  Hydrophobic surface: 408.072  Hydrophilic surface: 44.539
 
 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


MMs03388145
PUBCHEM-ZINC05792827