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PUBCHEM-ZINC05133829

 MMsINC code: MMs03208762
Type: Neutral
Formula: C14H28N2
SMILES:   N12CCCCCN(CCCCC1)CCCC2
InChI:   InChI=1/C14H28N2/c1-3-9-15-11-5-2-6-12-16(10-4-1)14-8-7-13-15/h1-14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=254.035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.392 g/mol  logS: -1.29816  SlogP: 2.7384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.712466  Sterimol/B1: 2.50631  Sterimol/B2: 2.57576  Sterimol/B3: 6.25776
  Sterimol/B4: 6.32871  Sterimol/L: 9.96712 
 
 Surface and Volume Properties
  Accessible surface: 401.648  Positive charged surface: 360.363  Negative charged surface: 41.2846  Volume: 242.875
  Hydrophobic surface: 389.104  Hydrophilic surface: 12.544
 
 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


MMs03208763
PUBCHEM-ZINC05133829