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OTAVA-ZINC01992784

 MMsINC code: MMs02579045
Type: Neutral
Formula: C26H23NO4
SMILES:   O1c2c(cc(OCC)cc2)/C(=N\c2cc(ccc2)C(OC)=O)/C=C1c1ccc(cc1)C
InChI:   InChI=1/C26H23NO4/c1-4-30-21-12-13-24-22(15-21)23(16-25(31-24)18-10-8-17(2)9-11-18)27-20-7-5-6-19(14-20)26(28)29-3/h5-16H,4H2,1-3H3/b27-23+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.03 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.473 g/mol  logS: -7.70036  SlogP: 5.73462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0363014  Sterimol/B1: 3.54879  Sterimol/B2: 3.77755  Sterimol/B3: 6.42354
  Sterimol/B4: 10.5132  Sterimol/L: 17.9633 
 
 Surface and Volume Properties
  Accessible surface: 732.053  Positive charged surface: 469.175  Negative charged surface: 262.879  Volume: 405.25
  Hydrophobic surface: 649.24  Hydrophilic surface: 82.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1
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Ions/Tautomers related molecules: no related molecules available.