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PUBCHEM-ZINC03705437

MMsINC code: MMs03051231

Type: Neutral
Formula: C12H19NO
SMILES:   O(CC)c1ccc(cc1C(N)C)CC
InChI:   InChI=1/C12H19NO/c1-4-10-6-7-12(14-5-2)11(8-10)9(3)13/h6-9H,4-5,13H2,1-3H3/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=37.1139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.29 g/mol  logS: -2.74374  SlogP: 2.76287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10102  Sterimol/B1: 2.23506  Sterimol/B2: 3.40942  Sterimol/B3: 4.13856
  Sterimol/B4: 5.94654  Sterimol/L: 13.1125 
 
 Surface and Volume Properties
  Accessible surface: 444.19  Positive charged surface: 314.608  Negative charged surface: 129.582  Volume: 217
  Hydrophobic surface: 322.94  Hydrophilic surface: 121.25
 
 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


MMs03051232
PUBCHEM-ZINC03705437