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CHEMDIV-ZINC00092737

 MMsINC code: MMs00832109
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.8278 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: 0.105049  Sterimol/B1: 2.71685  Sterimol/B2: 4.50086  Sterimol/B3: 6.12921
  Sterimol/B4: 6.48787  Sterimol/L: 15.1542 
 
 Surface and Volume Properties
  Accessible surface: 581.408  Positive charged surface: 340.91  Negative charged surface: 237.311  Volume: 328.875
  Hydrophobic surface: 395.929  Hydrophilic surface: 185.479
 
 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


MMs00832110
CHEMDIV-ZINC00092737