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IFLAB-ZINC04165833

 MMsINC code: MMs02023990
Type: Neutral
Formula: C22H20N6O3
SMILES:   O=C1N(C=Nc2n(ncc12)-c1ccc(cc1)C)CC(=O)Nc1cc(NC(=O)C)ccc1
InChI:   InChI=1/C22H20N6O3/c1-14-6-8-18(9-7-14)28-21-19(11-24-28)22(31)27(13-23-21)12-20(30)26-17-5-3-4-16(10-17)25-15(2)29/h3-11,13H,12H2,1-2H3,(H,25,29)(H,26,30)

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Potential Energy
Epot(MMFF94)=119.179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.441 g/mol  logS: -5.12671  SlogP: 2.89342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420425  Sterimol/B1: 2.55632  Sterimol/B2: 3.46657  Sterimol/B3: 4.70364
  Sterimol/B4: 6.84758  Sterimol/L: 23.1868 
 
 Surface and Volume Properties
  Accessible surface: 711.858  Positive charged surface: 431.933  Negative charged surface: 279.924  Volume: 385
  Hydrophobic surface: 544.35  Hydrophilic surface: 167.508
 
 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.