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PUBCHEM-ZINC05133922

 MMsINC code: MMs03208869
Type: Neutral
Formula: C13H26N2
SMILES:   NC1CCCCC1CC1CCC(N)CC1
InChI:   InChI=1/C13H26N2/c14-12-7-5-10(6-8-12)9-11-3-1-2-4-13(11)15/h10-13H,1-9,14-15H2/t10-,11-,12-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.7604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.365 g/mol  logS: -1.86643  SlogP: 2.4115  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12354  Sterimol/B1: 2.35744  Sterimol/B2: 3.41795  Sterimol/B3: 3.85564
  Sterimol/B4: 6.09656  Sterimol/L: 13.4885 
 
 Surface and Volume Properties
  Accessible surface: 449.702  Positive charged surface: 370.453  Negative charged surface: 79.2489  Volume: 237.875
  Hydrophobic surface: 338.404  Hydrophilic surface: 111.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03208870
PUBCHEM-ZINC05133922