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CHEMBRIDGE-ZINC02983314

 MMsINC code: MMs00745062
Type: Neutral
Formula: C21H22N2O4
SMILES:   OC(=O)C(NC(=O)/C(/NC(=O)c1ccccc1)=C\c1ccccc1)C(C)C
InChI:   InChI=1/C21H22N2O4/c1-14(2)18(21(26)27)23-20(25)17(13-15-9-5-3-6-10-15)22-19(24)16-11-7-4-8-12-16/h3-14,18H,1-2H3,(H,22,24)(H,23,25)(H,26,27)/b17-13-/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.417 g/mol  logS: -4.76944  SlogP: 2.6829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0844901  Sterimol/B1: 2.46106  Sterimol/B2: 4.69309  Sterimol/B3: 5.15969
  Sterimol/B4: 8.50026  Sterimol/L: 15.1321 
 
 Surface and Volume Properties
  Accessible surface: 628.007  Positive charged surface: 354.621  Negative charged surface: 273.386  Volume: 353.375
  Hydrophobic surface: 467.786  Hydrophilic surface: 160.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00745063
CHEMBRIDGE-ZINC02983314