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CHEMDIV-ZINC00201635

 MMsINC code: MMs00838674
Type: Neutral
Formula: C20H20N2O3
SMILES:   OC(=O)c1[nH]c2c(cccc2)c1CC(=O)NCCc1cc(ccc1)C
InChI:   InChI=1/C20H20N2O3/c1-13-5-4-6-14(11-13)9-10-21-18(23)12-16-15-7-2-3-8-17(15)22-19(16)20(24)25/h2-8,11,22H,9-10,12H2,1H3,(H,21,23)(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.6764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.391 g/mol  logS: -4.30799  SlogP: 3.07586  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551115  Sterimol/B1: 2.70653  Sterimol/B2: 3.26995  Sterimol/B3: 4.18821
  Sterimol/B4: 8.25926  Sterimol/L: 16.919 
 
 Surface and Volume Properties
  Accessible surface: 623.708  Positive charged surface: 378.281  Negative charged surface: 241.968  Volume: 326.125
  Hydrophobic surface: 469.633  Hydrophilic surface: 154.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00838675
CHEMDIV-ZINC00201635