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CHEMBRIDGE-ZINC01141944

 MMsINC code: MMs00670167
Type: Neutral
Formula: C22H24N2O4
SMILES:   OC(=O)C1CCCCC1C(=O)Nc1cc(C)c(NC(=O)c2ccccc2)cc1
InChI:   InChI=1/C22H24N2O4/c1-14-13-16(23-21(26)17-9-5-6-10-18(17)22(27)28)11-12-19(14)24-20(25)15-7-3-2-4-8-15/h2-4,7-8,11-13,17-18H,5-6,9-10H2,1H3,(H,23,26)(H,24,25)(H,27,28)/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.8132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.444 g/mol  logS: -4.80905  SlogP: 4.07682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442963  Sterimol/B1: 2.27087  Sterimol/B2: 2.81232  Sterimol/B3: 4.98959
  Sterimol/B4: 7.63024  Sterimol/L: 20.2482 
 
 Surface and Volume Properties
  Accessible surface: 655.895  Positive charged surface: 409.167  Negative charged surface: 246.728  Volume: 366.875
  Hydrophobic surface: 521.69  Hydrophilic surface: 134.205
 
 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


MMs00670168
CHEMBRIDGE-ZINC01141944