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MAYBRIDGE-ZINC00152831

 MMsINC code: MMs02142206
Type: Neutral
Formula: C19H18N2O3
SMILES:   OC(=O)CC(CC(=O)Nc1ccc(cc1)CC#N)c1ccccc1
InChI:   InChI=1/C19H18N2O3/c20-11-10-14-6-8-17(9-7-14)21-18(22)12-16(13-19(23)24)15-4-2-1-3-5-15/h1-9,16H,10,12-13H2,(H,21,22)(H,23,24)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.0048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.364 g/mol  logS: -3.46298  SlogP: 3.33975  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0642914  Sterimol/B1: 2.61356  Sterimol/B2: 3.43865  Sterimol/B3: 3.74046
  Sterimol/B4: 6.68989  Sterimol/L: 18.6053 
 
 Surface and Volume Properties
  Accessible surface: 589.887  Positive charged surface: 350.23  Negative charged surface: 239.657  Volume: 313.125
  Hydrophobic surface: 397.1  Hydrophilic surface: 192.787
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02142207
MAYBRIDGE-ZINC00152831