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PUBCHEM-ZINC04558649

 MMsINC code: MMs03134045
Type: Neutral
Formula: C45H37NO2
SMILES:   O(C(c1ccccc1)(c1ccccc1)c1ccccc1)Cc1nc(ccc1)COC(c1ccccc1)(c1c
cccc1)c1ccccc1
InChI:   InChI=1/C45H37NO2/c1-7-20-36(21-8-1)44(37-22-9-2-10-23-37,38-24-11-3-12-25-38)47-34-42-32-19-33-43(46-42)35-48-45(39-26-13-4-14-27-39,40-28-15-5-16-29-40)41-30-17-6-18-31-41/h1-33H,34-35H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=269.382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 623.796 g/mol  logS: -11.2724  SlogP: 11.2548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146635  Sterimol/B1: 2.47731  Sterimol/B2: 3.01687  Sterimol/B3: 8.46871
  Sterimol/B4: 9.51605  Sterimol/L: 21.1195 
 
 Surface and Volume Properties
  Accessible surface: 977.625  Positive charged surface: 544.584  Negative charged surface: 433.04  Volume: 634.625
  Hydrophobic surface: 963.125  Hydrophilic surface: 14.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.