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PUBCHEM-ZINC05963293

 MMsINC code: MMs03463677
Type: Neutral
Formula: C28H40N2O
SMILES:   O=C(NCC(C(C)C)(CCN1CCCCC1)c1c2c(ccc1)cccc2)CC=C(C)C
InChI:   InChI=1/C28H40N2O/c1-22(2)15-16-27(31)29-21-28(23(3)4,17-20-30-18-8-5-9-19-30)26-14-10-12-24-11-6-7-13-25(24)26/h6-7,10-15,23H,5,8-9,16-21H2,1-4H3,(H,29,31)/t28-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=183.055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.641 g/mol  logS: -6.78334  SlogP: 6.0821  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133364  Sterimol/B1: 2.21567  Sterimol/B2: 4.40849  Sterimol/B3: 5.63333
  Sterimol/B4: 9.834  Sterimol/L: 19.1298 
 
 Surface and Volume Properties
  Accessible surface: 741.685  Positive charged surface: 512.598  Negative charged surface: 224.371  Volume: 453.5
  Hydrophobic surface: 672.494  Hydrophilic surface: 69.191
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03463678
PUBCHEM-ZINC05963293