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COMGENEX-ZINC06776596

 MMsINC code: MMs01208844
Type: Neutral
Formula: C19H20N2O3
SMILES:   o1c2c(nc1-c1ccccc1OCC(=O)NC(C)C)cc(cc2)C
InChI:   InChI=1/C19H20N2O3/c1-12(2)20-18(22)11-23-16-7-5-4-6-14(16)19-21-15-10-13(3)8-9-17(15)24-19/h4-10,12H,11H2,1-3H3,(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.4574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.38 g/mol  logS: -6.05184  SlogP: 3.70662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252667  Sterimol/B1: 2.68496  Sterimol/B2: 3.28436  Sterimol/B3: 3.34725
  Sterimol/B4: 10.0279  Sterimol/L: 16.7214 
 
 Surface and Volume Properties
  Accessible surface: 613.101  Positive charged surface: 394.079  Negative charged surface: 219.022  Volume: 319.875
  Hydrophobic surface: 499.911  Hydrophilic surface: 113.19
 
 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.