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PUBCHEM-ZINC03705436

MMsINC code: MMs03051229

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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=37.2992 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: 0.0868714  Sterimol/B1: 2.27717  Sterimol/B2: 3.20028  Sterimol/B3: 3.82068
  Sterimol/B4: 6.12014  Sterimol/L: 13.1098 
 
 Surface and Volume Properties
  Accessible surface: 446.4  Positive charged surface: 316.645  Negative charged surface: 129.755  Volume: 216.375
  Hydrophobic surface: 325.284  Hydrophilic surface: 121.116
 
 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


MMs03051230
PUBCHEM-ZINC03705436