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PUBCHEM-ZINC02685559

 MMsINC code: MMs02909918
Type: Neutral
Formula: C21H20N2O3
SMILES:   OC(=O)C(NC(=O)c1cc(nc2c1cccc2)-c1ccccc1)CCC
InChI:   InChI=1/C21H20N2O3/c1-2-8-18(21(25)26)23-20(24)16-13-19(14-9-4-3-5-10-14)22-17-12-7-6-11-15(16)17/h3-7,9-13,18H,2,8H2,1H3,(H,23,24)(H,25,26)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.3885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.402 g/mol  logS: -5.55477  SlogP: 3.8849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11219  Sterimol/B1: 2.55707  Sterimol/B2: 4.52344  Sterimol/B3: 6.57297
  Sterimol/B4: 9.21147  Sterimol/L: 14.5392 
 
 Surface and Volume Properties
  Accessible surface: 617.965  Positive charged surface: 348.923  Negative charged surface: 258.531  Volume: 339.625
  Hydrophobic surface: 468.023  Hydrophilic surface: 149.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02909919
PUBCHEM-ZINC02685559