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NCID-ZINC01738720

 MMsINC code: MMs02358886
Type: Neutral
Formula: C8H18N2O
SMILES:   O=C(NCCCCCC)NC
InChI:   InChI=1/C8H18N2O/c1-3-4-5-6-7-10-8(11)9-2/h3-7H2,1-2H3,(H2,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-28.3263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.245 g/mol  logS: -1.67897  SlogP: 1.4957  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0261964  Sterimol/B1: 2.37523  Sterimol/B2: 2.37588  Sterimol/B3: 2.50812
  Sterimol/B4: 3.50532  Sterimol/L: 15.711 
 
 Surface and Volume Properties
  Accessible surface: 417.176  Positive charged surface: 350.181  Negative charged surface: 66.9947  Volume: 180.625
  Hydrophobic surface: 314.127  Hydrophilic surface: 103.049
 
 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.