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CHEMSTAR-ZINC04523949

 MMsINC code: MMs01114541
Type: Neutral
Formula: C27H27N3O2
SMILES:   O=C(Nc1cc(ccc1C)C)CCC(=O)N\N=C(\C=C\c1ccccc1)/c1ccccc1
InChI:   InChI=1/C27H27N3O2/c1-20-13-14-21(2)25(19-20)28-26(31)17-18-27(32)30-29-24(23-11-7-4-8-12-23)16-15-22-9-5-3-6-10-22/h3-16,19H,17-18H2,1-2H3,(H,28,31)(H,30,32)/b16-15+,29-24-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.532 g/mol  logS: -6.73743  SlogP: 5.25604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0181825  Sterimol/B1: 2.24443  Sterimol/B2: 4.6779  Sterimol/B3: 5.25861
  Sterimol/B4: 8.19046  Sterimol/L: 22.6602 
 
 Surface and Volume Properties
  Accessible surface: 794.894  Positive charged surface: 457.029  Negative charged surface: 337.865  Volume: 434.25
  Hydrophobic surface: 715.99  Hydrophilic surface: 78.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.