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CHEMBRIDGE-ZINC05006430

 MMsINC code: MMs00825239
Type: Neutral
Formula: C29H21NO
SMILES:   O1c2c(cccc2)/C(/C=C1c1ccccc1)=C\C(=N/c1ccccc1)\c1ccccc1
InChI:   InChI=1/C29H21NO/c1-4-12-22(13-5-1)27(30-25-16-8-3-9-17-25)20-24-21-29(23-14-6-2-7-15-23)31-28-19-11-10-18-26(24)28/h1-21H/b24-20+,30-27-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.493 g/mol  logS: -8.75043  SlogP: 7.3245  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0553872  Sterimol/B1: 2.54168  Sterimol/B2: 3.27636  Sterimol/B3: 4.02895
  Sterimol/B4: 11.6516  Sterimol/L: 14.9047 
 
 Surface and Volume Properties
  Accessible surface: 672.787  Positive charged surface: 369.566  Negative charged surface: 303.221  Volume: 406.125
  Hydrophobic surface: 669.972  Hydrophilic surface: 2.8150000000001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.