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NCID-ZINC05103235

 MMsINC code: MMs02439667
Type: Neutral
Formula: C28H26N4
SMILES:   N(/Nc1ccccc1)=C(\CC\C(=N/Nc1ccccc1)\c1ccccc1)/c1ccccc1
InChI:   InChI=1/C28H26N4/c1-5-13-23(14-6-1)27(31-29-25-17-9-3-10-18-25)21-22-28(24-15-7-2-8-16-24)32-30-26-19-11-4-12-20-26/h1-20,29-30H,21-22H2/b31-27-,32-28+

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Potential Energy
Epot(MMFF94)=148.998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.544 g/mol  logS: -6.78472  SlogP: 6.7994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0239112  Sterimol/B1: 2.55002  Sterimol/B2: 3.15992  Sterimol/B3: 3.31317
  Sterimol/B4: 13.2202  Sterimol/L: 19.0419 
 
 Surface and Volume Properties
  Accessible surface: 739.843  Positive charged surface: 399.341  Negative charged surface: 340.502  Volume: 434.875
  Hydrophobic surface: 715.69  Hydrophilic surface: 24.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.