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PUBCHEM-ZINC06635565

 MMsINC code: MMs03831923
Type: Neutral
Formula: C13H22N2O
SMILES:   O=C(NCCCC)c1n(ccc1)CCCC
InChI:   InChI=1/C13H22N2O/c1-3-5-9-14-13(16)12-8-7-11-15(12)10-6-4-2/h7-8,11H,3-6,9-10H2,1-2H3,(H,14,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-1.17919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.332 g/mol  logS: -2.10956  SlogP: 3.0845  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046119  Sterimol/B1: 2.7537  Sterimol/B2: 3.4632  Sterimol/B3: 4.38446
  Sterimol/B4: 6.76319  Sterimol/L: 14.7513 
 
 Surface and Volume Properties
  Accessible surface: 513.354  Positive charged surface: 367.957  Negative charged surface: 145.397  Volume: 247.25
  Hydrophobic surface: 412.28  Hydrophilic surface: 101.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.