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MDPI-ZINC04265492

 MMsINC code: MMs02185272
Type: Neutral
Formula: C35H30N2O4
SMILES:   o1nc(cc1COc1ccc(cc1)C(C)(C)c1ccc(OCc2onc(c2)-c2ccccc2)cc1)-c
1ccccc1
InChI:   InChI=1/C35H30N2O4/c1-35(2,27-13-17-29(18-14-27)38-23-31-21-33(36-40-31)25-9-5-3-6-10-25)28-15-19-30(20-16-28)39-24-32-22-34(37-41-32)26-11-7-4-8-12-26/h3-22H,23-24H2,1-2H3

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Potential Energy
Epot(MMFF94)=186.482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 542.635 g/mol  logS: -10.5572  SlogP: 9.0133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0215556  Sterimol/B1: 2.11835  Sterimol/B2: 2.53603  Sterimol/B3: 5.05416
  Sterimol/B4: 10.3303  Sterimol/L: 29.8101 
 
 Surface and Volume Properties
  Accessible surface: 930.231  Positive charged surface: 497.09  Negative charged surface: 433.141  Volume: 530.625
  Hydrophobic surface: 816.42  Hydrophilic surface: 113.811
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.