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PUBCHEM-ZINC03643558

 MMsINC code: MMs03032234
Type: Neutral
Formula: C8H18N2O
SMILES:   O=C(NCCN(C)C)CCC
InChI:   InChI=1/C8H18N2O/c1-4-5-8(11)9-6-7-10(2)3/h4-7H2,1-3H3,(H,9,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.9087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.245 g/mol  logS: -0.38535  SlogP: 0.4643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382203  Sterimol/B1: 2.73762  Sterimol/B2: 3.0476  Sterimol/B3: 3.13643
  Sterimol/B4: 3.65308  Sterimol/L: 14.5112 
 
 Surface and Volume Properties
  Accessible surface: 408.215  Positive charged surface: 350.141  Negative charged surface: 58.0744  Volume: 178.125
  Hydrophobic surface: 333.955  Hydrophilic surface: 74.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03032235
PUBCHEM-ZINC03643558