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CHEMDIV-ZINC04880749

 MMsINC code: MMs00960197
Type: Neutral
Formula: C22H20N4O3
SMILES:   o1nc(cc1-c1ccc(OC)cc1)C(=O)Nc1cn(nc1)Cc1ccccc1C
InChI:   InChI=1/C22H20N4O3/c1-15-5-3-4-6-17(15)13-26-14-18(12-23-26)24-22(27)20-11-21(29-25-20)16-7-9-19(28-2)10-8-16/h3-12,14H,13H2,1-2H3,(H,24,27)

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Potential Energy
Epot(MMFF94)=120.109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.427 g/mol  logS: -5.17157  SlogP: 4.42212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306471  Sterimol/B1: 2.30099  Sterimol/B2: 2.3414  Sterimol/B3: 5.80281
  Sterimol/B4: 6.04364  Sterimol/L: 22.3542 
 
 Surface and Volume Properties
  Accessible surface: 678.328  Positive charged surface: 425.243  Negative charged surface: 253.084  Volume: 370.75
  Hydrophobic surface: 563.645  Hydrophilic surface: 114.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.