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CHEMDIV-ZINC04901628

 MMsINC code: MMs00962234
Type: Neutral
Formula: C19H18N2O3
SMILES:   O1CCOc2c1cc(NC(=O)Cc1c3c(n(c1)C)cccc3)cc2
InChI:   InChI=1/C19H18N2O3/c1-21-12-13(15-4-2-3-5-16(15)21)10-19(22)20-14-6-7-17-18(11-14)24-9-8-23-17/h2-7,11-12H,8-10H2,1H3,(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.92 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.364 g/mol  logS: -3.84985  SlogP: 3.48987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0784383  Sterimol/B1: 2.37972  Sterimol/B2: 2.95925  Sterimol/B3: 4.84181
  Sterimol/B4: 7.45056  Sterimol/L: 16.876 
 
 Surface and Volume Properties
  Accessible surface: 585.785  Positive charged surface: 408.376  Negative charged surface: 174.043  Volume: 310.125
  Hydrophobic surface: 514.928  Hydrophilic surface: 70.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.