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PUBCHEM-ZINC05512690

 MMsINC code: MMs03292810
Type: Neutral
Formula: C26H40N2O
SMILES:   O(CCCCC)c1c2c(cccc2)c(cc1)C(N(CCCCC)CCCCC)=N
InChI:   InChI=1/C26H40N2O/c1-4-7-12-19-28(20-13-8-5-2)26(27)24-17-18-25(29-21-14-9-6-3)23-16-11-10-15-22(23)24/h10-11,15-18,27H,4-9,12-14,19-21H2,1-3H3/b27-26-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.619 g/mol  logS: -8.2323  SlogP: 7.41657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0835451  Sterimol/B1: 2.40781  Sterimol/B2: 4.96372  Sterimol/B3: 5.03269
  Sterimol/B4: 10.0661  Sterimol/L: 22.5803 
 
 Surface and Volume Properties
  Accessible surface: 791.638  Positive charged surface: 575.037  Negative charged surface: 210.365  Volume: 447.25
  Hydrophobic surface: 676.758  Hydrophilic surface: 114.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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.