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CHEMBRIDGE-ZINC04816002

 MMsINC code: MMs00790659
Type: Tautomer
Formula: C15H17NO2
SMILES:   O=C1CCCC(=O)C1/C(=N\Cc1ccccc1)/C
InChI:   InChI=1/C15H17NO2/c1-11(15-13(17)8-5-9-14(15)18)16-10-12-6-3-2-4-7-12/h2-4,6-7,15H,5,8-10H2,1H3/b16-11-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.4963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.306 g/mol  logS: -2.32555  SlogP: 2.8522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128435  Sterimol/B1: 2.31179  Sterimol/B2: 2.32343  Sterimol/B3: 5.07663
  Sterimol/B4: 6.50654  Sterimol/L: 13.5724 
 
 Surface and Volume Properties
  Accessible surface: 469.412  Positive charged surface: 278.44  Negative charged surface: 190.972  Volume: 246.75
  Hydrophobic surface: 399.777  Hydrophilic surface: 69.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs00790658
CHEMBRIDGE-ZINC04816002