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CHEMDIV-ZINC00092740

 MMsINC code: MMs00832111
Type: Neutral
Formula: C20H20N2O3
SMILES:   OC(=O)C(NC(=O)c1ccc(cc1)CC)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C20H20N2O3/c1-2-13-7-9-14(10-8-13)19(23)22-18(20(24)25)11-15-12-21-17-6-4-3-5-16(15)17/h3-10,12,18,21H,2,11H2,1H3,(H,22,23)(H,24,25)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.4788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.391 g/mol  logS: -4.63526  SlogP: 3.15594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102486  Sterimol/B1: 3.71897  Sterimol/B2: 4.01099  Sterimol/B3: 4.06265
  Sterimol/B4: 8.39712  Sterimol/L: 15.9744 
 
 Surface and Volume Properties
  Accessible surface: 603.471  Positive charged surface: 349.448  Negative charged surface: 250.295  Volume: 329.5
  Hydrophobic surface: 426.443  Hydrophilic surface: 177.028
 
 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


MMs00832112
CHEMDIV-ZINC00092740