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PUBCHEM-ZINC02531469

MMsINC code: MMs02895066

Type: Neutral
Formula: C27H22N2O3
SMILES:   O(C(=O)c1cc(ccc1)C)c1ccc2c(cccc2)c1\C=N\NC(=O)c1cc(ccc1)C
InChI:   InChI=1/C27H22N2O3/c1-18-7-5-10-21(15-18)26(30)29-28-17-24-23-12-4-3-9-20(23)13-14-25(24)32-27(31)22-11-6-8-19(2)16-22/h3-17H,1-2H3,(H,29,30)/b28-17+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=151.8 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.484 g/mol  logS: -8.47793  SlogP: 5.43974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580858  Sterimol/B1: 3.58152  Sterimol/B2: 4.69014  Sterimol/B3: 4.82003
  Sterimol/B4: 8.47069  Sterimol/L: 18.1877 
 
 Surface and Volume Properties
  Accessible surface: 714.385  Positive charged surface: 408.801  Negative charged surface: 294.962  Volume: 413.875
  Hydrophobic surface: 649.331  Hydrophilic surface: 65.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.