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CHEMDIV-ZINC04733177

 MMsINC code: MMs00945674
Type: Neutral
Formula: C30H27N3O5
SMILES:   O(c1ccc(NC(=O)C2c3c(cc(OC)c(OC)c3)C(=O)N(C)C2c2cccnc2)cc1)c1
ccccc1
InChI:   InChI=1/C30H27N3O5/c1-33-28(19-8-7-15-31-18-19)27(23-16-25(36-2)26(37-3)17-24(23)30(33)35)29(34)32-20-11-13-22(14-12-20)38-21-9-5-4-6-10-21/h4-18,27-28H,1-3H3,(H,32,34)/t27-,28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=187.151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 509.562 g/mol  logS: -5.87311  SlogP: 5.5358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.095822  Sterimol/B1: 2.14328  Sterimol/B2: 3.1015  Sterimol/B3: 7.38059
  Sterimol/B4: 10.68  Sterimol/L: 20.819 
 
 Surface and Volume Properties
  Accessible surface: 792.687  Positive charged surface: 555.866  Negative charged surface: 236.821  Volume: 479.375
  Hydrophobic surface: 708.543  Hydrophilic surface: 84.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.