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PUBCHEM-ZINC05113148

 MMsINC code: MMs03201494
Type: Neutral
Formula: C12H30N4
SMILES:   N(CCCCCCNCCCN)CCCN
InChI:   InChI=1/C12H30N4/c13-7-5-11-15-9-3-1-2-4-10-16-12-6-8-14/h15-16H,1-14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-12.6079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.4 g/mol  logS: 0.28224  SlogP: 0.4236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0136033  Sterimol/B1: 2.23959  Sterimol/B2: 2.51933  Sterimol/B3: 2.61824
  Sterimol/B4: 3.12474  Sterimol/L: 22.7568 
 
 Surface and Volume Properties
  Accessible surface: 586.591  Positive charged surface: 522.745  Negative charged surface: 63.846  Volume: 276
  Hydrophobic surface: 416.568  Hydrophilic surface: 170.023
 
 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


MMs03201495
PUBCHEM-ZINC05113148