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CHEMDIV-ZINC00201594

 MMsINC code: MMs00838639
Type: Neutral
Formula: C20H20N2O3
SMILES:   OC(=O)c1[nH]c2c(cccc2)c1CC(=O)N(C)c1cc(ccc1C)C
InChI:   InChI=1/C20H20N2O3/c1-12-8-9-13(2)17(10-12)22(3)18(23)11-15-14-6-4-5-7-16(14)21-19(15)20(24)25/h4-10,21H,11H2,1-3H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.1052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.391 g/mol  logS: -4.35696  SlogP: 3.68841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131237  Sterimol/B1: 2.51961  Sterimol/B2: 2.67206  Sterimol/B3: 5.13948
  Sterimol/B4: 8.89514  Sterimol/L: 14.4581 
 
 Surface and Volume Properties
  Accessible surface: 588.137  Positive charged surface: 360.542  Negative charged surface: 224.137  Volume: 327
  Hydrophobic surface: 467.195  Hydrophilic surface: 120.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00838640
CHEMDIV-ZINC00201594