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PUBCHEM-ZINC05133621

 MMsINC code: MMs03208543
Type: Neutral
Formula: C12H27N3
SMILES:   N(CCCN)(CCCN)C1CCCCC1
InChI:   InChI=1/C12H27N3/c13-8-4-10-15(11-5-9-14)12-6-2-1-3-7-12/h12H,1-11,13-14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.4176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.369 g/mol  logS: -0.74583  SlogP: 1.3187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165028  Sterimol/B1: 2.09627  Sterimol/B2: 3.39843  Sterimol/B3: 3.98824
  Sterimol/B4: 9.79879  Sterimol/L: 12.0731 
 
 Surface and Volume Properties
  Accessible surface: 487.61  Positive charged surface: 418.607  Negative charged surface: 69.0029  Volume: 243.5
  Hydrophobic surface: 352.214  Hydrophilic surface: 135.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03208544
PUBCHEM-ZINC05133621