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PUBCHEM-ZINC05762423

 MMsINC code: MMs03375788
Type: Neutral
Formula: C18H27N
SMILES:   N(CC1C=CC(CC1Cc1ccccc1)(C)C)(C)C
InChI:   InChI=1/C18H27N/c1-18(2)11-10-16(14-19(3)4)17(13-18)12-15-8-6-5-7-9-15/h5-11,16-17H,12-14H2,1-4H3/t16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.4409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.421 g/mol  logS: -3.85975  SlogP: 4.00917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170695  Sterimol/B1: 2.07754  Sterimol/B2: 3.74814  Sterimol/B3: 5.14681
  Sterimol/B4: 6.99662  Sterimol/L: 14.15 
 
 Surface and Volume Properties
  Accessible surface: 523.192  Positive charged surface: 391.705  Negative charged surface: 131.487  Volume: 298.875
  Hydrophobic surface: 472.866  Hydrophilic surface: 50.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03375789
PUBCHEM-ZINC05762423