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PUBCHEM-ZINC00575003

MMsINC code: MMs02707985

Type: Neutral
Formula: C19H16N2O
SMILES:   O=C/1Nc2c(cccc2)\C\1=C\c1c2c(n(c1)CC)cccc2
InChI:   InChI=1/C19H16N2O/c1-2-21-12-13(14-7-4-6-10-18(14)21)11-16-15-8-3-5-9-17(15)20-19(16)22/h3-12H,2H2,1H3,(H,20,22)/b16-11-

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=73.6798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.35 g/mol  logS: -4.5038  SlogP: 4.4203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.057261  Sterimol/B1: 2.24112  Sterimol/B2: 2.37381  Sterimol/B3: 4.45723
  Sterimol/B4: 8.01422  Sterimol/L: 15.282 
 
 Surface and Volume Properties
  Accessible surface: 533.454  Positive charged surface: 310.748  Negative charged surface: 217.04  Volume: 289.125
  Hydrophobic surface: 446.698  Hydrophilic surface: 86.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.