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IBS-ZINC04752103

 MMsINC code: MMs01891803
Type: Neutral
Formula: C28H40N2O2
SMILES:   O(CCCCC(C)C)c1ccc(cc1)\C=N\N=C\c1ccc(OCCCCC(C)C)cc1
InChI:   InChI=1/C28H40N2O2/c1-23(2)9-5-7-19-31-27-15-11-25(12-16-27)21-29-30-22-26-13-17-28(18-14-26)32-20-8-6-10-24(3)4/h11-18,21-24H,5-10,19-20H2,1-4H3/b29-21+,30-22+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.5176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.64 g/mol  logS: -8.77338  SlogP: 7.5498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00613936  Sterimol/B1: 2.32743  Sterimol/B2: 3.70917  Sterimol/B3: 3.84991
  Sterimol/B4: 7.11091  Sterimol/L: 31.5165 
 
 Surface and Volume Properties
  Accessible surface: 908.635  Positive charged surface: 657.02  Negative charged surface: 251.615  Volume: 481
  Hydrophobic surface: 762.823  Hydrophilic surface: 145.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.