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CHEMBRIDGE-ZINC04700925

 MMsINC code: MMs00777930
Type: Neutral
Formula: C22H26N2O4
SMILES:   OC(=O)C(NC(=O)C(NC(=O)c1ccccc1)Cc1ccccc1)CC(C)C
InChI:   InChI=1/C22H26N2O4/c1-15(2)13-19(22(27)28)24-21(26)18(14-16-9-5-3-6-10-16)23-20(25)17-11-7-4-8-12-17/h3-12,15,18-19H,13-14H2,1-2H3,(H,23,25)(H,24,26)(H,27,28)/t18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.7468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.46 g/mol  logS: -5.08821  SlogP: 2.64317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129527  Sterimol/B1: 2.65121  Sterimol/B2: 4.25216  Sterimol/B3: 6.92035
  Sterimol/B4: 7.86432  Sterimol/L: 16.3659 
 
 Surface and Volume Properties
  Accessible surface: 660.359  Positive charged surface: 398.346  Negative charged surface: 262.013  Volume: 378.5
  Hydrophobic surface: 489.13  Hydrophilic surface: 171.229
 
 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


MMs00777931
CHEMBRIDGE-ZINC04700925