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CHEMDIV-ZINC04961252

 MMsINC code: MMs00974351
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.4362 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: 0.0385944  Sterimol/B1: 3.57185  Sterimol/B2: 3.79706  Sterimol/B3: 5.36765
  Sterimol/B4: 5.78604  Sterimol/L: 18.1964 
 
 Surface and Volume Properties
  Accessible surface: 611.542  Positive charged surface: 375.793  Negative charged surface: 230.086  Volume: 333
  Hydrophobic surface: 477.009  Hydrophilic surface: 134.533
 
 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


MMs00974352
CHEMDIV-ZINC04961252