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NCID-ZINC01757786

 MMsINC code: MMs02365569
Type: Neutral
Formula: C7H16N2O
SMILES:   O=C(NCCCCCC)N
InChI:   InChI=1/C7H16N2O/c1-2-3-4-5-6-9-7(8)10/h2-6H2,1H3,(H3,8,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-31.0404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.218 g/mol  logS: -1.78496  SlogP: 1.235  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0327896  Sterimol/B1: 2.35564  Sterimol/B2: 2.37489  Sterimol/B3: 2.37588
  Sterimol/B4: 3.64385  Sterimol/L: 14.3337 
 
 Surface and Volume Properties
  Accessible surface: 379.554  Positive charged surface: 296.659  Negative charged surface: 82.8955  Volume: 160.875
  Hydrophobic surface: 223.617  Hydrophilic surface: 155.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: no related molecules available.