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NCID-ZINC04577171

 MMsINC code: MMs02391486
Type: Neutral
Formula: C8H16N2O
SMILES:   O=C(NC1CCCCCC1)N
InChI:   InChI=1/C8H16N2O/c9-8(11)10-7-5-3-1-2-4-6-7/h7H,1-6H2,(H3,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-6.49722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.229 g/mol  logS: -1.69668  SlogP: 1.3775  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148332  Sterimol/B1: 2.63333  Sterimol/B2: 3.16866  Sterimol/B3: 3.66855
  Sterimol/B4: 4.864  Sterimol/L: 11.0705 
 
 Surface and Volume Properties
  Accessible surface: 355.624  Positive charged surface: 273.098  Negative charged surface: 82.5261  Volume: 163.375
  Hydrophobic surface: 231.259  Hydrophilic surface: 124.365
 
 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.