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PUBCHEM-ZINC05962765

 MMsINC code: MMs03463036
Type: Neutral
Formula: C13H21N
SMILES:   N(Cc1ccccc1)C(CC(C)C)C
InChI:   InChI=1/C13H21N/c1-11(2)9-12(3)14-10-13-7-5-4-6-8-13/h4-8,11-12,14H,9-10H2,1-3H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.6334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.318 g/mol  logS: -3.01201  SlogP: 3.4772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114094  Sterimol/B1: 2.52033  Sterimol/B2: 2.77478  Sterimol/B3: 4.513
  Sterimol/B4: 6.24325  Sterimol/L: 13.0735 
 
 Surface and Volume Properties
  Accessible surface: 449.246  Positive charged surface: 303.414  Negative charged surface: 145.832  Volume: 226.625
  Hydrophobic surface: 375.282  Hydrophilic surface: 73.964
 
 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


MMs03463037
PUBCHEM-ZINC05962765