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TYGER-ZINC04204190

 MMsINC code: MMs03950677
Type: Neutral
Formula: C16H35N3
SMILES:   N1CCN(CC1)CCCCCCCCCCCCN
InChI:   InChI=1/C16H35N3/c17-11-9-7-5-3-1-2-4-6-8-10-14-19-15-12-18-13-16-19/h18H,1-17H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.7132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.477 g/mol  logS: -2.99397  SlogP: 2.7513  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.015181  Sterimol/B1: 2.53325  Sterimol/B2: 3.10619  Sterimol/B3: 3.69522
  Sterimol/B4: 4.47017  Sterimol/L: 23.042 
 
 Surface and Volume Properties
  Accessible surface: 633.632  Positive charged surface: 578.642  Negative charged surface: 54.9905  Volume: 319.375
  Hydrophobic surface: 533.358  Hydrophilic surface: 100.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03950678
TYGER-ZINC04204190