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ASINEX-ZINC00837200

 MMsINC code: MMs00187076
Type: Neutral
Formula: C28H21NO5
SMILES:   O=C1N(CC(OCC(=O)c2ccccc2)=O)C(=O)C2C1C1c3c(C2c2c1cccc2)cccc3
InChI:   InChI=1/C28H21NO5/c30-21(16-8-2-1-3-9-16)15-34-22(31)14-29-27(32)25-23-17-10-4-5-11-18(17)24(26(25)28(29)33)20-13-7-6-12-19(20)23/h1-13,23-26H,14-15H2/t23-,24+,25-,26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=181.581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.478 g/mol  logS: -5.86631  SlogP: 3.3047  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0496856  Sterimol/B1: 3.94184  Sterimol/B2: 4.35305  Sterimol/B3: 4.61606
  Sterimol/B4: 6.4585  Sterimol/L: 19.5085 
 
 Surface and Volume Properties
  Accessible surface: 731.197  Positive charged surface: 395  Negative charged surface: 336.196  Volume: 416.125
  Hydrophobic surface: 583.653  Hydrophilic surface: 147.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.