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PUBCHEM-ZINC05762215

 MMsINC code: MMs03375566
Type: Neutral
Formula: C16H25N
SMILES:   N1(Cc2ccccc2)C(CCCC1(C)C)(C)C
InChI:   InChI=1/C16H25N/c1-15(2)11-8-12-16(3,4)17(15)13-14-9-6-5-7-10-14/h5-7,9-10H,8,11-13H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.4046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.383 g/mol  logS: -3.31932  SlogP: 4.4961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.260842  Sterimol/B1: 2.19475  Sterimol/B2: 3.59176  Sterimol/B3: 5.18715
  Sterimol/B4: 5.3784  Sterimol/L: 12.1829 
 
 Surface and Volume Properties
  Accessible surface: 438.541  Positive charged surface: 292.958  Negative charged surface: 145.584  Volume: 261.625
  Hydrophobic surface: 378.282  Hydrophilic surface: 60.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03375567
PUBCHEM-ZINC05762215