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ASINEX-ZINC00891806

 MMsINC code: MMs00209874
Type: Neutral
Formula: C25H24N4O2
SMILES:   Oc1ccc(Nc2nnc(c3c2cccc3)-c2ccc(cc2)C(=O)N(CC)CC)cc1
InChI:   InChI=1/C25H24N4O2/c1-3-29(4-2)25(31)18-11-9-17(10-12-18)23-21-7-5-6-8-22(21)24(28-27-23)26-19-13-15-20(30)16-14-19/h5-16,30H,3-4H2,1-2H3,(H,26,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.493 g/mol  logS: -6.65681  SlogP: 5.228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0452472  Sterimol/B1: 3.33115  Sterimol/B2: 3.89512  Sterimol/B3: 4.17703
  Sterimol/B4: 8.97079  Sterimol/L: 19.9036 
 
 Surface and Volume Properties
  Accessible surface: 700.405  Positive charged surface: 408.254  Negative charged surface: 278.751  Volume: 402.75
  Hydrophobic surface: 533.311  Hydrophilic surface: 167.094
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.