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PUBCHEM-ZINC00821815

 MMsINC code: MMs02738815
Type: Neutral
Formula: C17H16N2O2
SMILES:   OC(=O)CCn1c2c(nc1Cc1ccccc1)cccc2
InChI:   InChI=1/C17H16N2O2/c20-17(21)10-11-19-15-9-5-4-8-14(15)18-16(19)12-13-6-2-1-3-7-13/h1-9H,10-12H2,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.9223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.327 g/mol  logS: -3.2111  SlogP: 3.36817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137289  Sterimol/B1: 2.41838  Sterimol/B2: 5.0227  Sterimol/B3: 5.53125
  Sterimol/B4: 6.96726  Sterimol/L: 12.9876 
 
 Surface and Volume Properties
  Accessible surface: 519.575  Positive charged surface: 297.962  Negative charged surface: 221.612  Volume: 275.875
  Hydrophobic surface: 401.127  Hydrophilic surface: 118.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02738816
PUBCHEM-ZINC00821815