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PUBCHEM-ZINC00200576

 MMsINC code: MMs02638761
Type: Neutral
Formula: C8H16N2O
SMILES:   O=C1NC(CCCC1)CCN
InChI:   InChI=1/C8H16N2O/c9-6-5-7-3-1-2-4-8(11)10-7/h7H,1-6,9H2,(H,10,11)/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.0587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.229 g/mol  logS: -0.29231  SlogP: 0.394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.372071  Sterimol/B1: 2.31353  Sterimol/B2: 3.11408  Sterimol/B3: 4.45766
  Sterimol/B4: 5.32939  Sterimol/L: 9.90407 
 
 Surface and Volume Properties
  Accessible surface: 348.116  Positive charged surface: 262.092  Negative charged surface: 86.0248  Volume: 161
  Hydrophobic surface: 208.971  Hydrophilic surface: 139.145
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02638762
PUBCHEM-ZINC00200576