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ENAMINE-ZINC04207397

 MMsINC code: MMs01534986
Type: Neutral
Formula: C14H24N+
SMILES:   [NH3+]C(C(C)C)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C14H23N/c1-10(2)13(15)11-6-8-12(9-7-11)14(3,4)5/h6-10,13H,15H2,1-5H3/p+1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.37 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.353 g/mol  logS: -3.77574  SlogP: 3.0186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12364  Sterimol/B1: 2.22967  Sterimol/B2: 3.69405  Sterimol/B3: 3.77797
  Sterimol/B4: 5.85071  Sterimol/L: 13.5523 
 
 Surface and Volume Properties
  Accessible surface: 470.446  Positive charged surface: 348.567  Negative charged surface: 121.879  Volume: 248.25
  Hydrophobic surface: 332.578  Hydrophilic surface: 137.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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


MMs01534987
ENAMINE-ZINC04207397