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ANALYTICONDISCOVERY-ZINC04260822

 MMsINC code: MMs00034812
Type: Neutral
Formula: C22H19N5O4
SMILES:   O1C2C(OCC2OC(=O)Nc2cc(ccc2)C#N)C(n2nnc(c2)-c2ccccc2)C1
InChI:   InChI=1/C22H19N5O4/c23-10-14-5-4-8-16(9-14)24-22(28)31-19-13-30-20-18(12-29-21(19)20)27-11-17(25-26-27)15-6-2-1-3-7-15/h1-9,11,18-21H,12-13H2,(H,24,28)/t18-,19+,20+,21+/m0/s1

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Potential Energy
Epot(MMFF94)=105.073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.425 g/mol  logS: -4.63751  SlogP: 2.86828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0403338  Sterimol/B1: 3.25267  Sterimol/B2: 3.34247  Sterimol/B3: 4.70708
  Sterimol/B4: 6.97387  Sterimol/L: 21.7379 
 
 Surface and Volume Properties
  Accessible surface: 706.521  Positive charged surface: 412.335  Negative charged surface: 294.186  Volume: 379
  Hydrophobic surface: 494.308  Hydrophilic surface: 212.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.