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PUBCHEM-ZINC05283313

MMsINC code: MMs03231685

Type: Neutral
Formula: C19H17NO
SMILES:   O=C1N(c2c(cccc2)C(=C1)c1ccccc1)C=C(C)C
InChI:   InChI=1/C19H17NO/c1-14(2)13-20-18-11-7-6-10-16(18)17(12-19(20)21)15-8-4-3-5-9-15/h3-13H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=118.223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.351 g/mol  logS: -4.18357  SlogP: 4.20589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067086  Sterimol/B1: 2.42241  Sterimol/B2: 2.53516  Sterimol/B3: 4.03589
  Sterimol/B4: 7.53338  Sterimol/L: 15.1839 
 
 Surface and Volume Properties
  Accessible surface: 511.323  Positive charged surface: 295.431  Negative charged surface: 215.892  Volume: 284.75
  Hydrophobic surface: 481.47  Hydrophilic surface: 29.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.