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NCID-ZINC01632691

 MMsINC code: MMs02277154
Type: Tautomer
Formula: C16H27N
SMILES:   N(C(C(C)C)(CCCC)c1ccccc1)(C)C
InChI:   InChI=1/C16H27N/c1-6-7-13-16(14(2)3,17(4)5)15-11-9-8-10-12-15/h8-12,14H,6-7,13H2,1-5H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.399 g/mol  logS: -3.5465  SlogP: 4.6012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.291317  Sterimol/B1: 4.14012  Sterimol/B2: 4.7962  Sterimol/B3: 5.00352
  Sterimol/B4: 5.21754  Sterimol/L: 13.4346 
 
 Surface and Volume Properties
  Accessible surface: 470.118  Positive charged surface: 349.24  Negative charged surface: 120.879  Volume: 268.5
  Hydrophobic surface: 415.234  Hydrophilic surface: 54.884
 
 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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Parent related molecule:


MMs02277153
NCID-ZINC01632691