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ASINEX-ZINC00823113

 MMsINC code: MMs00181793
Type: Neutral
Formula: C30H25N3O3
SMILES:   O(C)c1cc(NC(=O)/C(/NC(=O)c2ccccc2)=C\c2cc3c4c(n(c3cc2)C)cccc
4)ccc1
InChI:   InChI=1/C30H25N3O3/c1-33-27-14-7-6-13-24(27)25-17-20(15-16-28(25)33)18-26(32-29(34)21-9-4-3-5-10-21)30(35)31-22-11-8-12-23(19-22)36-2/h3-19H,1-2H3,(H,31,35)(H,32,34)/b26-18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.548 g/mol  logS: -7.94768  SlogP: 6.1089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122215  Sterimol/B1: 2.49683  Sterimol/B2: 2.75946  Sterimol/B3: 6.89461
  Sterimol/B4: 11.409  Sterimol/L: 18.9178 
 
 Surface and Volume Properties
  Accessible surface: 766.223  Positive charged surface: 465.202  Negative charged surface: 295.356  Volume: 462.875
  Hydrophobic surface: 697.391  Hydrophilic surface: 68.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.