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PUBCHEM-ZINC05178641

 MMsINC code: MMs03220932
Type: Neutral
Formula: C18H40N2
SMILES:   NCCCCCCCCCCCCCCCCCCN
InChI:   InChI=1/C18H40N2/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20/h1-20H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-6.44461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.532 g/mol  logS: -5.96298  SlogP: 5.1454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00943618  Sterimol/B1: 2.11805  Sterimol/B2: 2.37507  Sterimol/B3: 2.37601
  Sterimol/B4: 3.00318  Sterimol/L: 27.928 
 
 Surface and Volume Properties
  Accessible surface: 708.239  Positive charged surface: 620.332  Negative charged surface: 87.907  Volume: 361.125
  Hydrophobic surface: 575.496  Hydrophilic surface: 132.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03220933
PUBCHEM-ZINC05178641