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PUBCHEM-ZINC03780932

 MMsINC code: MMs03075897
Type: Neutral
Formula: C13H32N4
SMILES:   N(CCCNCCCNCC)CCCNCC
InChI:   InChI=1/C13H32N4/c1-3-14-8-5-10-16-12-7-13-17-11-6-9-15-4-2/h14-17H,3-13H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-19.0996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.427 g/mol  logS: 0.08197  SlogP: 0.5549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0113864  Sterimol/B1: 2.275  Sterimol/B2: 2.48029  Sterimol/B3: 2.70347
  Sterimol/B4: 3.39805  Sterimol/L: 24.3899 
 
 Surface and Volume Properties
  Accessible surface: 626.11  Positive charged surface: 545.832  Negative charged surface: 80.2788  Volume: 295.5
  Hydrophobic surface: 502.007  Hydrophilic surface: 124.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03075898
PUBCHEM-ZINC03780932