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ASINEX-ZINC05003342

 MMsINC code: MMs00432828
Type: Neutral
Formula: C24H20N4O
SMILES:   Oc1ccccc1\C=N\N(C)c1nc(cc(n1)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C24H20N4O/c1-28(25-17-20-14-8-9-15-23(20)29)24-26-21(18-10-4-2-5-11-18)16-22(27-24)19-12-6-3-7-13-19/h2-17,29H,1H3/b25-17+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.451 g/mol  logS: -7.0155  SlogP: 4.9865  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00273768  Sterimol/B1: 2.15824  Sterimol/B2: 2.51206  Sterimol/B3: 2.60987
  Sterimol/B4: 11.1924  Sterimol/L: 18.4606 
 
 Surface and Volume Properties
  Accessible surface: 662.905  Positive charged surface: 376.671  Negative charged surface: 275.332  Volume: 380.625
  Hydrophobic surface: 589.507  Hydrophilic surface: 73.398
 
 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.