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NCID-ZINC01718254

 MMsINC code: MMs02343632
Type: Neutral
Formula: C14H32N2
SMILES:   N(CCCCCCCCN)(CCC)CCC
InChI:   InChI=1/C14H32N2/c1-3-12-16(13-4-2)14-10-8-6-5-7-9-11-15/h3-15H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.60588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.424 g/mol  logS: -2.07527  SlogP: 3.4077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0303973  Sterimol/B1: 2.41288  Sterimol/B2: 2.87866  Sterimol/B3: 3.3305
  Sterimol/B4: 8.58303  Sterimol/L: 17.8874 
 
 Surface and Volume Properties
  Accessible surface: 582.039  Positive charged surface: 491.56  Negative charged surface: 90.479  Volume: 282.25
  Hydrophobic surface: 468.227  Hydrophilic surface: 113.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02343633
NCID-ZINC01718254