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ASINEX-ZINC04952793

 MMsINC code: MMs00411936
Type: Neutral
Formula: C22H20N6O
SMILES:   Oc1ccc(cc1)/C(=N/Nc1ncnc(-n2nc(cc2-c2ccccc2)C)c1)/C
InChI:   InChI=1/C22H20N6O/c1-15-12-20(18-6-4-3-5-7-18)28(27-15)22-13-21(23-14-24-22)26-25-16(2)17-8-10-19(29)11-9-17/h3-14,29H,1-2H3,(H,23,24,26)/b25-16+

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Potential Energy
Epot(MMFF94)=128.916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.443 g/mol  logS: -5.33898  SlogP: 4.17942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0150316  Sterimol/B1: 2.26124  Sterimol/B2: 2.79222  Sterimol/B3: 3.28654
  Sterimol/B4: 10.2431  Sterimol/L: 19.0234 
 
 Surface and Volume Properties
  Accessible surface: 682.074  Positive charged surface: 410.833  Negative charged surface: 271.241  Volume: 369.75
  Hydrophobic surface: 532.531  Hydrophilic surface: 149.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.