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PUBCHEM-ZINC06187835

 MMsINC code: MMs03589018
Type: Neutral
Formula: C22H24N6O2
SMILES:   o1nc(C)c(C(=O)N(Cc2nn(C)c(c2)C)Cc2[nH]c(nc2)-c2ccccc2)c1C
InChI:   InChI=1/C22H24N6O2/c1-14-10-18(25-27(14)4)12-28(22(29)20-15(2)26-30-16(20)3)13-19-11-23-21(24-19)17-8-6-5-7-9-17/h5-11H,12-13H2,1-4H3,(H,23,24)

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Potential Energy
Epot(MMFF94)=96.3134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.474 g/mol  logS: -4.47311  SlogP: 4.45806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0930139  Sterimol/B1: 2.85563  Sterimol/B2: 4.62287  Sterimol/B3: 5.3244
  Sterimol/B4: 7.41502  Sterimol/L: 17.6001 
 
 Surface and Volume Properties
  Accessible surface: 663.332  Positive charged surface: 414.098  Negative charged surface: 249.233  Volume: 391.125
  Hydrophobic surface: 567.583  Hydrophilic surface: 95.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.