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CHEMBRIDGE-ZINC01114111

 MMsINC code: MMs00662739
Type: Neutral
Formula: C25H20N2O3
SMILES:   O1c2cc(ccc2OC1)-c1nc2c(cccc2)c(c1)C(=O)NC(C)c1ccccc1
InChI:   InChI=1/C25H20N2O3/c1-16(17-7-3-2-4-8-17)26-25(28)20-14-22(27-21-10-6-5-9-19(20)21)18-11-12-23-24(13-18)30-15-29-23/h2-14,16H,15H2,1H3,(H,26,28)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.49 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.446 g/mol  logS: -6.56494  SlogP: 5.217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464545  Sterimol/B1: 2.05628  Sterimol/B2: 5.32212  Sterimol/B3: 6.34034
  Sterimol/B4: 7.14589  Sterimol/L: 17.0828 
 
 Surface and Volume Properties
  Accessible surface: 669.217  Positive charged surface: 375.706  Negative charged surface: 283.437  Volume: 379.75
  Hydrophobic surface: 550.207  Hydrophilic surface: 119.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.