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PUBCHEM-ZINC05160216

 MMsINC code: MMs03215936
Type: Neutral
Formula: C8H19N3O
SMILES:   O=C(NCCCNCCCN)C
InChI:   InChI=1/C8H19N3O/c1-8(12)11-7-3-6-10-5-2-4-9/h10H,2-7,9H2,1H3,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-8.71786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.26 g/mol  logS: 0.36769  SlogP: -0.549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0236895  Sterimol/B1: 2.16268  Sterimol/B2: 2.37308  Sterimol/B3: 2.45828
  Sterimol/B4: 3.79492  Sterimol/L: 16.7769 
 
 Surface and Volume Properties
  Accessible surface: 441.079  Positive charged surface: 358.207  Negative charged surface: 82.872  Volume: 191.125
  Hydrophobic surface: 300.036  Hydrophilic surface: 141.043
 
 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


MMs03215937
PUBCHEM-ZINC05160216