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ASINEX-ZINC00837198

 MMsINC code: MMs00187074
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+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.916 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: 0.0515156  Sterimol/B1: 3.31222  Sterimol/B2: 3.97516  Sterimol/B3: 4.01998
  Sterimol/B4: 7.06098  Sterimol/L: 20.7579 
 
 Surface and Volume Properties
  Accessible surface: 720.338  Positive charged surface: 396.842  Negative charged surface: 323.496  Volume: 413.5
  Hydrophobic surface: 589.775  Hydrophilic surface: 130.563
 
 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.