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NCID-ZINC04409176

 MMsINC code: MMs02385317
Type: Neutral
Formula: C18H33N
SMILES:   N#CC1CCCCCCCCCCCCCCCC1
InChI:   InChI=1/C18H33N/c19-17-18-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18/h18H,1-16H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.469 g/mol  logS: -7.48985  SlogP: 6.38138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140391  Sterimol/B1: 2.49401  Sterimol/B2: 2.50319  Sterimol/B3: 4.90776
  Sterimol/B4: 9.19327  Sterimol/L: 12.0385 
 
 Surface and Volume Properties
  Accessible surface: 514.292  Positive charged surface: 410.339  Negative charged surface: 103.953  Volume: 311
  Hydrophobic surface: 473.419  Hydrophilic surface: 40.873
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.