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ASINEX-ZINC04713086

 MMsINC code: MMs00362536
Type: Neutral
Formula: C28H28N4
SMILES:   n1c(cc(nc1N\N=C(\C)/c1ccc(cc1)CCCC)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C28H28N4/c1-3-4-11-22-16-18-23(19-17-22)21(2)31-32-28-29-26(24-12-7-5-8-13-24)20-27(30-28)25-14-9-6-10-15-25/h5-10,12-20H,3-4,11H2,1-2H3,(H,29,30,32)/b31-21+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.56 g/mol  logS: -9.62761  SlogP: 6.98927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0179247  Sterimol/B1: 2.03453  Sterimol/B2: 4.65448  Sterimol/B3: 6.44158
  Sterimol/B4: 7.18763  Sterimol/L: 22.5821 
 
 Surface and Volume Properties
  Accessible surface: 783.048  Positive charged surface: 449.055  Negative charged surface: 323.635  Volume: 440.5
  Hydrophobic surface: 694.722  Hydrophilic surface: 88.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.