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CHEMBRIDGE-ZINC04993601

 MMsINC code: MMs00823644
Type: Neutral
Formula: C12H24N2O
SMILES:   O=C(NC1CCCCC1)CN(CC)CC
InChI:   InChI=1/C12H24N2O/c1-3-14(4-2)10-12(15)13-11-8-6-5-7-9-11/h11H,3-10H2,1-2H3,(H,13,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.0911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.337 g/mol  logS: -1.78656  SlogP: 1.7771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0940165  Sterimol/B1: 2.55674  Sterimol/B2: 2.64846  Sterimol/B3: 4.30597
  Sterimol/B4: 6.11228  Sterimol/L: 13.7855 
 
 Surface and Volume Properties
  Accessible surface: 479.294  Positive charged surface: 379.509  Negative charged surface: 99.785  Volume: 238.125
  Hydrophobic surface: 398.542  Hydrophilic surface: 80.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00823645
CHEMBRIDGE-ZINC04993601