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CHEMBRIDGE-ZINC01154700

 MMsINC code: MMs00673586
Type: Neutral
Formula: C28H24N2O4
SMILES:   O1C=C(C(=O)c2cc(CC)c(OCc3cn(nc3)-c3ccccc3)cc12)c1ccc(OC)cc1
InChI:   InChI=1/C28H24N2O4/c1-3-20-13-24-27(34-18-25(28(24)31)21-9-11-23(32-2)12-10-21)14-26(20)33-17-19-15-29-30(16-19)22-7-5-4-6-8-22/h4-16,18H,3,17H2,1-2H3

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Potential Energy
Epot(MMFF94)=132.298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.51 g/mol  logS: -6.95754  SlogP: 5.90487  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0438697  Sterimol/B1: 2.3211  Sterimol/B2: 4.16778  Sterimol/B3: 4.84999
  Sterimol/B4: 7.6957  Sterimol/L: 25.2396 
 
 Surface and Volume Properties
  Accessible surface: 781.803  Positive charged surface: 471.177  Negative charged surface: 310.626  Volume: 436.75
  Hydrophobic surface: 683.388  Hydrophilic surface: 98.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.