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PUBCHEM-ZINC05523955

 MMsINC code: MMs03296928
Type: Neutral
Formula: C28H44N2O
SMILES:   O(CCCCC)c1c2c(cccc2)c(cc1)C(N(CCCCCC)CCCCCC)=N
InChI:   InChI=1/C28H44N2O/c1-4-7-10-14-21-30(22-15-11-8-5-2)28(29)26-19-20-27(31-23-16-9-6-3)25-18-13-12-17-24(25)26/h12-13,17-20,29H,4-11,14-16,21-23H2,1-3H3/b29-28-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.7558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.673 g/mol  logS: -9.26274  SlogP: 8.19677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0741091  Sterimol/B1: 2.17902  Sterimol/B2: 4.52939  Sterimol/B3: 5.49061
  Sterimol/B4: 11.7199  Sterimol/L: 23.9674 
 
 Surface and Volume Properties
  Accessible surface: 855.076  Positive charged surface: 632.949  Negative charged surface: 216.106  Volume: 482.75
  Hydrophobic surface: 743.902  Hydrophilic surface: 111.174
 
 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.