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PUBCHEM-ZINC02020054

 MMsINC code: MMs02855583
Type: Neutral
Formula: C8H21N3
SMILES:   N(CCCCCN)CCCN
InChI:   InChI=1/C8H21N3/c9-5-2-1-3-7-11-8-4-6-10/h11H,1-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-9.8279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.277 g/mol  logS: 0.45272  SlogP: 0.0538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0271851  Sterimol/B1: 2.21095  Sterimol/B2: 2.47771  Sterimol/B3: 2.63324
  Sterimol/B4: 3.08162  Sterimol/L: 16.5958 
 
 Surface and Volume Properties
  Accessible surface: 438.725  Positive charged surface: 387.643  Negative charged surface: 51.0813  Volume: 191.125
  Hydrophobic surface: 285.428  Hydrophilic surface: 153.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02855584
PUBCHEM-ZINC02020054