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PUBCHEM-ZINC03608304

 MMsINC code: MMs03020888
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.4366 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: 0.302231  Sterimol/B1: 2.53388  Sterimol/B2: 2.90104  Sterimol/B3: 4.79164
  Sterimol/B4: 6.73924  Sterimol/L: 12.1241 
 
 Surface and Volume Properties
  Accessible surface: 463.478  Positive charged surface: 349.938  Negative charged surface: 113.54  Volume: 243.75
  Hydrophobic surface: 425.554  Hydrophilic surface: 37.924
 
 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


MMs03020889
PUBCHEM-ZINC03608304