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SIAL-ZINC04798502

 MMsINC code: MMs03925795
Type: Neutral
Formula: C18H40N2
SMILES:   N(CCCC)(CCCC)CCN(CCCC)CCCC
InChI:   InChI=1/C18H40N2/c1-5-9-13-19(14-10-6-2)17-18-20(15-11-7-3)16-12-8-4/h5-18H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.9188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.532 g/mol  logS: -3.56312  SlogP: 4.7908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0663675  Sterimol/B1: 3.41288  Sterimol/B2: 3.54458  Sterimol/B3: 3.63282
  Sterimol/B4: 10.2855  Sterimol/L: 15.1024 
 
 Surface and Volume Properties
  Accessible surface: 685.288  Positive charged surface: 558.086  Negative charged surface: 127.202  Volume: 355
  Hydrophobic surface: 591.658  Hydrophilic surface: 93.63
 
 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: 0
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Ions/Tautomers related molecules


MMs03925796
SIAL-ZINC04798502