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PUBCHEM-ZINC05503165

 MMsINC code: MMs03290023
Type: Neutral
Formula: C29H40NO+
SMILES:   O(CCCC[n+]1cc2c(cccc2)cc1)c1ccc(cc1CCCCC)CCCCC
InChI:   InChI=1/C29H40NO/c1-3-5-7-13-25-17-18-29(27(23-25)15-8-6-4-2)31-22-12-11-20-30-21-19-26-14-9-10-16-28(26)24-30/h9-10,14,16-19,21,23-24H,3-8,11-13,15,20,22H2,1-2H3/q+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.9333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.645 g/mol  logS: -8.87865  SlogP: 7.71824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359397  Sterimol/B1: 2.11239  Sterimol/B2: 3.55416  Sterimol/B3: 4.37808
  Sterimol/B4: 13.9801  Sterimol/L: 23.2471 
 
 Surface and Volume Properties
  Accessible surface: 859.273  Positive charged surface: 626.358  Negative charged surface: 222.618  Volume: 472
  Hydrophobic surface: 779.742  Hydrophilic surface: 79.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.