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PUBCHEM-ZINC06042390

 MMsINC code: MMs03509169
Type: Neutral
Formula: C10H18N2O
SMILES:   O=C(NC(CCCCC)C)CC#N
InChI:   InChI=1/C10H18N2O/c1-3-4-5-6-9(2)12-10(13)7-8-11/h9H,3-7H2,1-2H3,(H,12,13)/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.1971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.267 g/mol  logS: -2.42425  SlogP: 1.98508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0684156  Sterimol/B1: 2.84586  Sterimol/B2: 3.11898  Sterimol/B3: 3.76302
  Sterimol/B4: 5.64224  Sterimol/L: 14.2361 
 
 Surface and Volume Properties
  Accessible surface: 446.833  Positive charged surface: 318.83  Negative charged surface: 128.003  Volume: 203
  Hydrophobic surface: 284.177  Hydrophilic surface: 162.656
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.