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PUBCHEM-ZINC05139633

MMsINC code: MMs03211585

Type: Neutral
Formula: C24H27N2O+
SMILES:   OCC[n+]1ccc(cc1)\C=C\c1ccc(N(Cc2ccccc2)CC)cc1
InChI:   InChI=1/C24H27N2O/c1-2-26(20-23-6-4-3-5-7-23)24-12-10-21(11-13-24)8-9-22-14-16-25(17-15-22)18-19-27/h3-17,27H,2,18-20H2,1H3/q+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=125.85 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.493 g/mol  logS: -4.69052  SlogP: 4.6961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036411  Sterimol/B1: 2.19777  Sterimol/B2: 3.17489  Sterimol/B3: 3.57313
  Sterimol/B4: 9.15342  Sterimol/L: 20.5244 
 
 Surface and Volume Properties
  Accessible surface: 693.257  Positive charged surface: 456.393  Negative charged surface: 236.864  Volume: 382.375
  Hydrophobic surface: 564.951  Hydrophilic surface: 128.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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: no related molecules available.