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ASINEX-ZINC00658757

 MMsINC code: MMs00146321
Type: Neutral
Formula: C24H24N4O3
SMILES:   O1c2n(nc(c2C(C(C#N)=C1N)c1cc(OCC)c(OCC)cc1)C)-c1ccccc1
InChI:   InChI=1/C24H24N4O3/c1-4-29-19-12-11-16(13-20(19)30-5-2)22-18(14-25)23(26)31-24-21(22)15(3)27-28(24)17-9-7-6-8-10-17/h6-13,22H,4-5,26H2,1-3H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.969 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: 0.184885  Sterimol/B1: 2.53387  Sterimol/B2: 5.19895  Sterimol/B3: 5.68264
  Sterimol/B4: 9.14825  Sterimol/L: 17.7166 
 
 Surface and Volume Properties
  Accessible surface: 719.586  Positive charged surface: 446.866  Negative charged surface: 272.72  Volume: 405.125
  Hydrophobic surface: 533.52  Hydrophilic surface: 186.066
 
 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.