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CHEMBRIDGE-ZINC02916885

 MMsINC code: MMs00741215
Type: Neutral
Formula: C26H21N3O4
SMILES:   OC(=O)c1ccc(cc1)\C=N\NC(=O)/C(/NC(=O)c1ccccc1)=C\C=C\c1ccccc
1
InChI:   InChI=1/C26H21N3O4/c30-24(21-11-5-2-6-12-21)28-23(13-7-10-19-8-3-1-4-9-19)25(31)29-27-18-20-14-16-22(17-15-20)26(32)33/h1-18H,(H,28,30)(H,29,31)(H,32,33)/b10-7+,23-13+,27-18+

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Potential Energy
Epot(MMFF94)=149.353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.471 g/mol  logS: -6.83866  SlogP: 3.8622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482519  Sterimol/B1: 3.16765  Sterimol/B2: 3.60766  Sterimol/B3: 4.23189
  Sterimol/B4: 13.2822  Sterimol/L: 18.4142 
 
 Surface and Volume Properties
  Accessible surface: 783.439  Positive charged surface: 408.106  Negative charged surface: 375.333  Volume: 417.125
  Hydrophobic surface: 596.012  Hydrophilic surface: 187.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00741216
CHEMBRIDGE-ZINC02916885