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PUBCHEM-ZINC05962930

 MMsINC code: MMs03463232
Type: Neutral
Formula: C12H30N4
SMILES:   N(C(C)C)CCNCCNCCNC(C)C
InChI:   InChI=1/C12H30N4/c1-11(2)15-9-7-13-5-6-14-8-10-16-12(3)4/h11-16H,5-10H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.7746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.4 g/mol  logS: 0.03286  SlogP: 0.1616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0220332  Sterimol/B1: 2.20598  Sterimol/B2: 2.71329  Sterimol/B3: 3.10527
  Sterimol/B4: 4.87371  Sterimol/L: 20.4398 
 
 Surface and Volume Properties
  Accessible surface: 582.728  Positive charged surface: 481.621  Negative charged surface: 101.108  Volume: 274.75
  Hydrophobic surface: 429.452  Hydrophilic surface: 153.276
 
 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


MMs03463233
PUBCHEM-ZINC05962930