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PUBCHEM-ZINC05458027

 MMsINC code: MMs03275609
Type: Neutral
Formula: C12H19N
SMILES:   N(C(C(C)C)c1ccccc1)(C)C
InChI:   InChI=1/C12H19N/c1-10(2)12(13(3)4)11-8-6-5-7-9-11/h5-10,12H,1-4H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.0045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.291 g/mol  logS: -1.98708  SlogP: 3.0408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.325648  Sterimol/B1: 2.4506  Sterimol/B2: 3.04179  Sterimol/B3: 4.42041
  Sterimol/B4: 7.12489  Sterimol/L: 10.925 
 
 Surface and Volume Properties
  Accessible surface: 396.804  Positive charged surface: 298.843  Negative charged surface: 97.9609  Volume: 206.875
  Hydrophobic surface: 363.001  Hydrophilic surface: 33.803
 
 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


MMs03275610
PUBCHEM-ZINC05458027