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CHEMBRIDGE-ZINC04731361

 MMsINC code: MMs00781070
Type: Neutral
Formula: C25H20N2O2
SMILES:   O(C)c1ccc(cc1)C(=O)\C=C\c1cn(nc1-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C25H20N2O2/c1-29-23-15-12-19(13-16-23)24(28)17-14-21-18-27(22-10-6-3-7-11-22)26-25(21)20-8-4-2-5-9-20/h2-18H,1H3/b17-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.447 g/mol  logS: -6.56298  SlogP: 5.444  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0102679  Sterimol/B1: 2.69319  Sterimol/B2: 2.85702  Sterimol/B3: 6.53079
  Sterimol/B4: 8.61357  Sterimol/L: 17.6539 
 
 Surface and Volume Properties
  Accessible surface: 693.124  Positive charged surface: 367.87  Negative charged surface: 325.254  Volume: 380.375
  Hydrophobic surface: 618.436  Hydrophilic surface: 74.688
 
 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.