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CHEMBRIDGE-ZINC04725325

 MMsINC code: MMs00780510
Type: Neutral
Formula: C19H16N2O2
SMILES:   O(\N=C(\N)/c1ccc(cc1)C)C(=O)c1cc2c(cc1)cccc2
InChI:   InChI=1/C19H16N2O2/c1-13-6-8-15(9-7-13)18(20)21-23-19(22)17-11-10-14-4-2-3-5-16(14)12-17/h2-12H,1H3,(H2,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.349 g/mol  logS: -6.28003  SlogP: 3.62552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00155612  Sterimol/B1: 2.1045  Sterimol/B2: 2.51214  Sterimol/B3: 3.28924
  Sterimol/B4: 5.13164  Sterimol/L: 19.5982 
 
 Surface and Volume Properties
  Accessible surface: 570.256  Positive charged surface: 302.205  Negative charged surface: 257.415  Volume: 300.125
  Hydrophobic surface: 468.236  Hydrophilic surface: 102.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.