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PUBCHEM-ZINC05625083

 MMsINC code: MMs03327672
Type: Neutral
Formula: C10H20N2O
SMILES:   O=C(NC(C)C)CNC1CCCC1
InChI:   InChI=1/C10H20N2O/c1-8(2)12-10(13)7-11-9-5-3-4-6-9/h8-9,11H,3-7H2,1-2H3,(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.8643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.283 g/mol  logS: -1.14039  SlogP: 1.0432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0676897  Sterimol/B1: 1.969  Sterimol/B2: 2.80834  Sterimol/B3: 3.65104
  Sterimol/B4: 4.8542  Sterimol/L: 14.3183 
 
 Surface and Volume Properties
  Accessible surface: 441.503  Positive charged surface: 338.364  Negative charged surface: 103.139  Volume: 205.375
  Hydrophobic surface: 342.062  Hydrophilic surface: 99.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03327673
PUBCHEM-ZINC05625083