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PUBCHEM-ZINC03608303

 MMsINC code: MMs03020886
Type: Neutral
Formula: C14H23N
SMILES:   N(CC(CC(C)C)c1ccccc1)(C)C
InChI:   InChI=1/C14H23N/c1-12(2)10-14(11-15(3)4)13-8-6-5-7-9-13/h5-9,12,14H,10-11H2,1-4H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.0909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.345 g/mol  logS: -3.06523  SlogP: 3.3779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.232402  Sterimol/B1: 3.44429  Sterimol/B2: 4.01193  Sterimol/B3: 4.1077
  Sterimol/B4: 5.89779  Sterimol/L: 11.9705 
 
 Surface and Volume Properties
  Accessible surface: 453.365  Positive charged surface: 355.624  Negative charged surface: 97.7413  Volume: 243.125
  Hydrophobic surface: 419.792  Hydrophilic surface: 33.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03020887
PUBCHEM-ZINC03608303