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ASINEX-ZINC04947471

 MMsINC code: MMs00410824
Type: Neutral
Formula: C25H23N5O
SMILES:   Oc1ccccc1-c1nc(nc(c1)-c1ccccc1)N\N=C\c1ccc(N(C)C)cc1
InChI:   InChI=1/C25H23N5O/c1-30(2)20-14-12-18(13-15-20)17-26-29-25-27-22(19-8-4-3-5-9-19)16-23(28-25)21-10-6-7-11-24(21)31/h3-17,31H,1-2H3,(H,27,28,29)/b26-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.4 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.493 g/mol  logS: -6.86733  SlogP: 5.0282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00270675  Sterimol/B1: 2.49281  Sterimol/B2: 2.51181  Sterimol/B3: 4.60485
  Sterimol/B4: 9.0003  Sterimol/L: 20.8398 
 
 Surface and Volume Properties
  Accessible surface: 724.579  Positive charged surface: 453.545  Negative charged surface: 259.849  Volume: 406.25
  Hydrophobic surface: 607.486  Hydrophilic surface: 117.093
 
 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.