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ASINEX-ZINC04611071

 MMsINC code: MMs00355827
Type: Neutral
Formula: C22H17N3O2
SMILES:   Oc1c2c(ccc1\C=N\N=C/1\c3c(N(CC=C)C\1=O)cccc3)cccc2
InChI:   InChI=1/C22H17N3O2/c1-2-13-25-19-10-6-5-9-18(19)20(22(25)27)24-23-14-16-12-11-15-7-3-4-8-17(15)21(16)26/h2-12,14,26H,1,13H2/b23-14+,24-20+

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Potential Energy
Epot(MMFF94)=130.085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.397 g/mol  logS: -6.0488  SlogP: 3.9012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0171198  Sterimol/B1: 2.43037  Sterimol/B2: 3.62916  Sterimol/B3: 3.7563
  Sterimol/B4: 6.97986  Sterimol/L: 18.4905 
 
 Surface and Volume Properties
  Accessible surface: 607.686  Positive charged surface: 347.311  Negative charged surface: 249.811  Volume: 343.125
  Hydrophobic surface: 453.701  Hydrophilic surface: 153.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.