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PUBCHEM-ZINC03605835

 MMsINC code: MMs03020259
Type: Neutral
Formula: C20H18N6O2
SMILES:   O(c1c(cc(cc1C)C)C)c1nc(nc(n1)Nc1ccc(cc1)C#N)C(=O)N
InChI:   InChI=1/C20H18N6O2/c1-11-8-12(2)16(13(3)9-11)28-20-25-18(17(22)27)24-19(26-20)23-15-6-4-14(10-21)5-7-15/h4-9H,1-3H3,(H2,22,27)(H,23,24,25,26)

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Potential Energy
Epot(MMFF94)=59.6246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.404 g/mol  logS: -6.28644  SlogP: 3.30334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121031  Sterimol/B1: 4.30887  Sterimol/B2: 4.63459  Sterimol/B3: 4.81301
  Sterimol/B4: 7.9189  Sterimol/L: 17.2727 
 
 Surface and Volume Properties
  Accessible surface: 638.86  Positive charged surface: 374.515  Negative charged surface: 264.345  Volume: 350.875
  Hydrophobic surface: 407.021  Hydrophilic surface: 231.839
 
 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.