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CHEMBRIDGE-ZINC01210701

 MMsINC code: MMs00688416
Type: Neutral
Formula: C20H22N2O4
SMILES:   OC(=O)C(NC(=O)c1ccccc1NC(=O)c1ccccc1)C(CC)C
InChI:   InChI=1/C20H22N2O4/c1-3-13(2)17(20(25)26)22-19(24)15-11-7-8-12-16(15)21-18(23)14-9-5-4-6-10-14/h4-13,17H,3H2,1-2H3,(H,21,23)(H,22,24)(H,25,26)/t13-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.0045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.406 g/mol  logS: -4.74281  SlogP: 3.168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0888846  Sterimol/B1: 2.47709  Sterimol/B2: 4.18937  Sterimol/B3: 6.21376
  Sterimol/B4: 7.51568  Sterimol/L: 16.4908 
 
 Surface and Volume Properties
  Accessible surface: 620.341  Positive charged surface: 356.47  Negative charged surface: 263.871  Volume: 339.625
  Hydrophobic surface: 455.619  Hydrophilic surface: 164.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00688417
CHEMBRIDGE-ZINC01210701