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CHEMBRIDGE-ZINC02895177

 MMsINC code: MMs00737564
Type: Neutral
Formula: C27H22N2O2
SMILES:   Oc1cc(ccc1)\C=N\c1ccc(cc1)Cc1ccc(\N=C\c2cc(O)ccc2)cc1
InChI:   InChI=1/C27H22N2O2/c30-26-5-1-3-22(16-26)18-28-24-11-7-20(8-12-24)15-21-9-13-25(14-10-21)29-19-23-4-2-6-27(31)17-23/h1-14,16-19,30-31H,15H2/b28-18+,29-19+

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Potential Energy
Epot(MMFF94)=98.8749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.485 g/mol  logS: -6.62684  SlogP: 6.18977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0394335  Sterimol/B1: 2.50316  Sterimol/B2: 2.88594  Sterimol/B3: 5.17524
  Sterimol/B4: 7.79187  Sterimol/L: 24.2324 
 
 Surface and Volume Properties
  Accessible surface: 749.694  Positive charged surface: 449.078  Negative charged surface: 300.615  Volume: 408.25
  Hydrophobic surface: 613.898  Hydrophilic surface: 135.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.