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CHEMDIV-ZINC06835937

 MMsINC code: MMs01045187
Type: Neutral
Formula: C18H18N2O2
SMILES:   o1nc(c2c1cccc2)CC(=O)N(CC)c1ccccc1C
InChI:   InChI=1/C18H18N2O2/c1-3-20(16-10-6-4-8-13(16)2)18(21)12-15-14-9-5-7-11-17(14)22-19-15/h4-11H,3,12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.6651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.354 g/mol  logS: -4.44398  SlogP: 3.73179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140308  Sterimol/B1: 2.20101  Sterimol/B2: 2.79946  Sterimol/B3: 5.03968
  Sterimol/B4: 7.77288  Sterimol/L: 14.5147 
 
 Surface and Volume Properties
  Accessible surface: 529.373  Positive charged surface: 291.359  Negative charged surface: 234.078  Volume: 295
  Hydrophobic surface: 468.75  Hydrophilic surface: 60.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.