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IBS-ZINC02324974

 MMsINC code: MMs01832679
Type: Neutral
Formula: C25H22N2O4
SMILES:   O(C)c1ccc(cc1)C(NC(=O)C(N1C(=O)c2c(cccc2)C1=O)C)c1ccccc1
InChI:   InChI=1/C25H22N2O4/c1-16(27-24(29)20-10-6-7-11-21(20)25(27)30)23(28)26-22(17-8-4-3-5-9-17)18-12-14-19(31-2)15-13-18/h3-16,22H,1-2H3,(H,26,28)/t16-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.461 g/mol  logS: -6.02069  SlogP: 3.681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101936  Sterimol/B1: 2.04862  Sterimol/B2: 3.29694  Sterimol/B3: 5.2801
  Sterimol/B4: 9.54716  Sterimol/L: 19.6168 
 
 Surface and Volume Properties
  Accessible surface: 697.085  Positive charged surface: 406.464  Negative charged surface: 290.621  Volume: 395.75
  Hydrophobic surface: 583.314  Hydrophilic surface: 113.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.