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COMGENEX-ZINC06724534

 MMsINC code: MMs01195155
Type: Neutral
Formula: C19H19NO2
SMILES:   OC(=O)CC(c1ccc(cc1)C)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C19H19NO2/c1-13-7-9-14(10-8-13)16(11-19(21)22)17-12-20(2)18-6-4-3-5-15(17)18/h3-10,12,16H,11H2,1-2H3,(H,21,22)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.8547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.366 g/mol  logS: -3.59796  SlogP: 4.45252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.269725  Sterimol/B1: 3.61823  Sterimol/B2: 4.25608  Sterimol/B3: 5.02477
  Sterimol/B4: 6.97854  Sterimol/L: 14.2051 
 
 Surface and Volume Properties
  Accessible surface: 548.709  Positive charged surface: 344.304  Negative charged surface: 202.145  Volume: 297.25
  Hydrophobic surface: 458.901  Hydrophilic surface: 89.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs01195156
COMGENEX-ZINC06724534