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CHEMBRIDGE-ZINC00188883

 MMsINC code: MMs00594190
Type: Neutral
Formula: C19H20N2O2
SMILES:   o1c2c(nc1-c1ccc(NC(=O)CC(C)C)cc1)cc(cc2)C
InChI:   InChI=1/C19H20N2O2/c1-12(2)10-18(22)20-15-7-5-14(6-8-15)19-21-16-11-13(3)4-9-17(16)23-19/h4-9,11-12H,10H2,1-3H3,(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.2079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.381 g/mol  logS: -6.61613  SlogP: 4.78782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0206953  Sterimol/B1: 3.08558  Sterimol/B2: 3.43601  Sterimol/B3: 4.09197
  Sterimol/B4: 4.73937  Sterimol/L: 20.1906 
 
 Surface and Volume Properties
  Accessible surface: 596.233  Positive charged surface: 378.292  Negative charged surface: 217.942  Volume: 309.125
  Hydrophobic surface: 481.355  Hydrophilic surface: 114.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.