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PUBCHEM-ZINC04782119

 MMsINC code: MMs03170868
Type: Neutral
Formula: C28H40N2O
SMILES:   O=C(N(CCc1ncccc1)C/C(=C\c1ccccc1)/CCCCC)CCCCCC
InChI:   InChI=1/C28H40N2O/c1-3-5-7-12-19-28(31)30(22-20-27-18-13-14-21-29-27)24-26(17-9-6-4-2)23-25-15-10-8-11-16-25/h8,10-11,13-16,18,21,23H,3-7,9,12,17,19-20,22,24H2,1-2H3/b26-23+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.6125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.641 g/mol  logS: -7.00283  SlogP: 7.08697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13658  Sterimol/B1: 2.04525  Sterimol/B2: 4.26545  Sterimol/B3: 5.42049
  Sterimol/B4: 13.6616  Sterimol/L: 16.7786 
 
 Surface and Volume Properties
  Accessible surface: 827.869  Positive charged surface: 584.517  Negative charged surface: 243.351  Volume: 471
  Hydrophobic surface: 749.319  Hydrophilic surface: 78.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.