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NCID-ZINC04974722

 MMsINC code: MMs02422764
Type: Neutral
Formula: C26H40N2
SMILES:   N(/N=C(\C=C\C=1C(CCCC=1C)(C)C)/C)=C(/C=C\C=1C(CCCC=1C)(C)C)\
C
InChI:   InChI=1/C26H40N2/c1-19-11-9-17-25(5,6)23(19)15-13-21(3)27-28-22(4)14-16-24-20(2)12-10-18-26(24,7)8/h13-16H,9-12,17-18H2,1-8H3/b15-13-,16-14+,27-21+,28-22-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.62 g/mol  logS: -8.4736  SlogP: 7.9888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.227839  Sterimol/B1: 2.48413  Sterimol/B2: 4.78965  Sterimol/B3: 5.94226
  Sterimol/B4: 7.58995  Sterimol/L: 14.8893 
 
 Surface and Volume Properties
  Accessible surface: 636.254  Positive charged surface: 458.326  Negative charged surface: 177.928  Volume: 433
  Hydrophobic surface: 569.761  Hydrophilic surface: 66.493
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.