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ASINEX-ZINC04611070

 MMsINC code: MMs00355826
Type: Neutral
Formula: C22H17N3O3
SMILES:   Oc1cc2c(cc1C(=O)N\N=C/1\c3c(N(CC=C)C\1=O)cccc3)cccc2
InChI:   InChI=1/C22H17N3O3/c1-2-11-25-18-10-6-5-9-16(18)20(22(25)28)23-24-21(27)17-12-14-7-3-4-8-15(14)13-19(17)26/h2-10,12-13,26H,1,11H2,(H,24,27)/b23-20+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.396 g/mol  logS: -6.09405  SlogP: 3.2121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.014569  Sterimol/B1: 2.4493  Sterimol/B2: 3.67513  Sterimol/B3: 4.17402
  Sterimol/B4: 6.99505  Sterimol/L: 18.5353 
 
 Surface and Volume Properties
  Accessible surface: 623.24  Positive charged surface: 323.765  Negative charged surface: 288.504  Volume: 349
  Hydrophobic surface: 420.273  Hydrophilic surface: 202.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.