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PUBCHEM-ZINC03874577

 MMsINC code: MMs03082465
Type: Neutral
Formula: C22H34NO2+
SMILES:   O1C(OCC1C[N+]1(CCCCC1)C)(C1CCCCC1)c1ccccc1
InChI:   InChI=1/C22H34NO2/c1-23(15-9-4-10-16-23)17-21-18-24-22(25-21,19-11-5-2-6-12-19)20-13-7-3-8-14-20/h2,5-6,11-12,20-21H,3-4,7-10,13-18H2,1H3/q+1/t21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.519 g/mol  logS: -4.54455  SlogP: 4.7771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.224091  Sterimol/B1: 3.62115  Sterimol/B2: 4.80288  Sterimol/B3: 4.86946
  Sterimol/B4: 6.93102  Sterimol/L: 13.4029 
 
 Surface and Volume Properties
  Accessible surface: 590.093  Positive charged surface: 463.355  Negative charged surface: 126.739  Volume: 366.25
  Hydrophobic surface: 566.641  Hydrophilic surface: 23.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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.