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ASINEX-ZINC04163115

 MMsINC code: MMs00313331
Type: Neutral
Formula: C22H21N5O
SMILES:   O1c2n[nH]c(c2C(C(C#N)=C1N)c1ccc(cc1)C(C)(C)C)-c1cccnc1
InChI:   InChI=1/C22H21N5O/c1-22(2,3)15-8-6-13(7-9-15)17-16(11-23)20(24)28-21-18(17)19(26-27-21)14-5-4-10-25-12-14/h4-10,12,17H,24H2,1-3H3,(H,26,27)/t17-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.444 g/mol  logS: -6.19137  SlogP: 3.98738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212092  Sterimol/B1: 3.95474  Sterimol/B2: 5.18315  Sterimol/B3: 5.25298
  Sterimol/B4: 7.67857  Sterimol/L: 12.9443 
 
 Surface and Volume Properties
  Accessible surface: 606.356  Positive charged surface: 385.954  Negative charged surface: 220.403  Volume: 359.625
  Hydrophobic surface: 348.413  Hydrophilic surface: 257.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.