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PUBCHEM-ZINC02000601

 MMsINC code: MMs02842901
Type: Neutral
Formula: C12H19N
SMILES:   NCC(CCCC)c1ccccc1
InChI:   InChI=1/C12H19N/c1-2-3-7-12(10-13)11-8-5-4-6-9-11/h4-6,8-9,12H,2-3,7,10,13H2,1H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.7774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.291 g/mol  logS: -2.8587  SlogP: 2.9191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202982  Sterimol/B1: 2.79269  Sterimol/B2: 3.68082  Sterimol/B3: 3.88604
  Sterimol/B4: 7.4183  Sterimol/L: 11.3599 
 
 Surface and Volume Properties
  Accessible surface: 426.65  Positive charged surface: 304.223  Negative charged surface: 122.427  Volume: 206
  Hydrophobic surface: 345.238  Hydrophilic surface: 81.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02842902
PUBCHEM-ZINC02000601