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SIAL-ZINC00389961

 MMsINC code: MMs03911941
Type: Neutral
Formula: C18H16N2O2
SMILES:   Oc1n(nc(C)c1C(=O)Cc1ccccc1)-c1ccccc1
InChI:   InChI=1/C18H16N2O2/c1-13-17(16(21)12-14-8-4-2-5-9-14)18(22)20(19-13)15-10-6-3-7-11-15/h2-11,22H,12H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.5047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.338 g/mol  logS: -3.93577  SlogP: 3.31169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571768  Sterimol/B1: 2.26571  Sterimol/B2: 3.05558  Sterimol/B3: 4.16197
  Sterimol/B4: 7.84048  Sterimol/L: 17.1683 
 
 Surface and Volume Properties
  Accessible surface: 542.252  Positive charged surface: 306.745  Negative charged surface: 235.507  Volume: 289
  Hydrophobic surface: 484.389  Hydrophilic surface: 57.863
 
 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.