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CHEMBLOCK-ZINC00052689

MMsINC code: MMs00489885

Type: Neutral
Formula: C20H14N2O
SMILES:   o1cccc1-c1nc2c3c(c4c(c2n1C)cccc4)cccc3
InChI:   InChI=1/C20H14N2O/c1-22-19-16-10-5-3-8-14(16)13-7-2-4-9-15(13)18(19)21-20(22)17-11-6-12-23-17/h2-12H,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=88.3772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.345 g/mol  logS: -7.70746  SlogP: 5.4989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00540751  Sterimol/B1: 2.34285  Sterimol/B2: 2.51246  Sterimol/B3: 3.75148
  Sterimol/B4: 8.38573  Sterimol/L: 14.2346 
 
 Surface and Volume Properties
  Accessible surface: 520.008  Positive charged surface: 276.484  Negative charged surface: 222.989  Volume: 290.375
  Hydrophobic surface: 504.465  Hydrophilic surface: 15.543
 
 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: 1  Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.