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ASINEX-ZINC00675758

 MMsINC code: MMs00148040
Type: Neutral
Formula: C23H22N2O4
SMILES:   o1cccc1CNC(=O)/C(/NC(=O)c1ccccc1)=C\c1ccccc1OCC
InChI:   InChI=1/C23H22N2O4/c1-2-28-21-13-7-6-11-18(21)15-20(23(27)24-16-19-12-8-14-29-19)25-22(26)17-9-4-3-5-10-17/h3-15H,2,16H2,1H3,(H,24,27)(H,25,26)/b20-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.439 g/mol  logS: -5.93991  SlogP: 4.032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170044  Sterimol/B1: 2.21165  Sterimol/B2: 2.33496  Sterimol/B3: 7.42927
  Sterimol/B4: 11.0724  Sterimol/L: 16.1338 
 
 Surface and Volume Properties
  Accessible surface: 692.982  Positive charged surface: 403.423  Negative charged surface: 289.559  Volume: 379.5
  Hydrophobic surface: 593.836  Hydrophilic surface: 99.146
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.