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PUBCHEM-ZINC05190839

 MMsINC code: MMs03222217
Type: Neutral
Formula: C8H19N3O
SMILES:   O1CCN(CC1)CCNCCN
InChI:   InChI=1/C8H19N3O/c9-1-2-10-3-4-11-5-7-12-8-6-11/h10H,1-9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.7696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.26 g/mol  logS: 0.76179  SlogP: -1.1331  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054167  Sterimol/B1: 2.38677  Sterimol/B2: 3.03785  Sterimol/B3: 3.11249
  Sterimol/B4: 5.18944  Sterimol/L: 14.1844 
 
 Surface and Volume Properties
  Accessible surface: 414.149  Positive charged surface: 378.789  Negative charged surface: 35.3605  Volume: 188.875
  Hydrophobic surface: 312.346  Hydrophilic surface: 101.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03222218
PUBCHEM-ZINC05190839