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CHEMDIV-ZINC04961250

 MMsINC code: MMs00974349
Type: Neutral
Formula: C21H20N2O3
SMILES:   OC(=O)C1CCCc2c1[nH]c1c2cccc1C(=O)NCc1ccccc1
InChI:   InChI=1/C21H20N2O3/c24-20(22-12-13-6-2-1-3-7-13)16-10-4-8-14-15-9-5-11-17(21(25)26)19(15)23-18(14)16/h1-4,6-8,10,17,23H,5,9,11-12H2,(H,22,24)(H,25,26)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.5649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.402 g/mol  logS: -4.54802  SlogP: 3.86877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385305  Sterimol/B1: 3.57671  Sterimol/B2: 3.78812  Sterimol/B3: 5.37164
  Sterimol/B4: 5.7781  Sterimol/L: 18.1974 
 
 Surface and Volume Properties
  Accessible surface: 610.924  Positive charged surface: 374.929  Negative charged surface: 230.058  Volume: 333.125
  Hydrophobic surface: 476.953  Hydrophilic surface: 133.971
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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


MMs00974350
CHEMDIV-ZINC04961250