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PUBCHEM-ZINC05820277

 MMsINC code: MMs03399288
Type: Neutral
Formula: C16H32N2O
SMILES:   O=C(N(CC)CC)C1CCN(CC1)CCCCCC
InChI:   InChI=1/C16H32N2O/c1-4-7-8-9-12-17-13-10-15(11-14-17)16(19)18(5-2)6-3/h15H,4-14H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.1857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.445 g/mol  logS: -2.59293  SlogP: 3.1471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0388588  Sterimol/B1: 2.86039  Sterimol/B2: 3.50924  Sterimol/B3: 3.59663
  Sterimol/B4: 5.8123  Sterimol/L: 19.3038 
 
 Surface and Volume Properties
  Accessible surface: 582.472  Positive charged surface: 467.974  Negative charged surface: 114.498  Volume: 309
  Hydrophobic surface: 492.323  Hydrophilic surface: 90.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs03399289
PUBCHEM-ZINC05820277