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ASINEX-ZINC00891791

 MMsINC code: MMs00209864
Type: Neutral
Formula: C22H18N4O2
SMILES:   O(C)c1ccc(Nc2nnc(c3c2cccc3)-c2ccc(cc2)C(=O)N)cc1
InChI:   InChI=1/C22H18N4O2/c1-28-17-12-10-16(11-13-17)24-22-19-5-3-2-4-18(19)20(25-26-22)14-6-8-15(9-7-14)21(23)27/h2-13H,1H3,(H2,23,27)(H,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.412 g/mol  logS: -6.6267  SlogP: 4.1479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0233949  Sterimol/B1: 2.11273  Sterimol/B2: 2.55804  Sterimol/B3: 3.21458
  Sterimol/B4: 10.1867  Sterimol/L: 17.9964 
 
 Surface and Volume Properties
  Accessible surface: 633.209  Positive charged surface: 365.966  Negative charged surface: 252.706  Volume: 350.25
  Hydrophobic surface: 473.679  Hydrophilic surface: 159.53
 
 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.