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ASINEX-ZINC00647632

 MMsINC code: MMs00145166
Type: Neutral
Formula: C24H24N4O3
SMILES:   O1c2n(nc(c2C(C(C#N)=C1N)c1cc(OCC)ccc1OCC)C)-c1ccccc1
InChI:   InChI=1/C24H24N4O3/c1-4-29-17-11-12-20(30-5-2)18(13-17)22-19(14-25)23(26)31-24-21(22)15(3)27-28(24)16-9-7-6-8-10-16/h6-13,22H,4-5,26H2,1-3H3/t22-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.481 g/mol  logS: -5.82119  SlogP: 4.1963  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.232113  Sterimol/B1: 2.21314  Sterimol/B2: 4.7471  Sterimol/B3: 6.14938
  Sterimol/B4: 11.4446  Sterimol/L: 16.463 
 
 Surface and Volume Properties
  Accessible surface: 708.405  Positive charged surface: 430.914  Negative charged surface: 277.492  Volume: 402.5
  Hydrophobic surface: 527.404  Hydrophilic surface: 181.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.