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NCID-ZINC04897566

 MMsINC code: MMs02414565
Type: Neutral
Formula: C23H23N3O5
SMILES:   O(Cc1ccccc1)c1nc(nc(OCc2ccccc2)c1)C\C(=N\O)\C(OCC)=O
InChI:   InChI=1/C23H23N3O5/c1-2-29-23(27)19(26-28)13-20-24-21(30-15-17-9-5-3-6-10-17)14-22(25-20)31-16-18-11-7-4-8-12-18/h3-12,14,28H,2,13,15-16H2,1H3/b26-19+

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Potential Energy
Epot(MMFF94)=74.2793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.453 g/mol  logS: -5.29562  SlogP: 4.10317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0902531  Sterimol/B1: 2.37051  Sterimol/B2: 2.90761  Sterimol/B3: 5.68385
  Sterimol/B4: 12.6996  Sterimol/L: 18.393 
 
 Surface and Volume Properties
  Accessible surface: 765.638  Positive charged surface: 483.627  Negative charged surface: 282.011  Volume: 401.375
  Hydrophobic surface: 600.589  Hydrophilic surface: 165.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.