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PUBCHEM-ZINC06185169

 MMsINC code: MMs03586176
Type: Neutral
Formula: C22H18N4O2
SMILES:   Oc1ccccc1/C(=N/NC(=O)c1[nH]nc(c1)-c1cc2c(cc1)cccc2)/C
InChI:   InChI=1/C22H18N4O2/c1-14(18-8-4-5-9-21(18)27)23-26-22(28)20-13-19(24-25-20)17-11-10-15-6-2-3-7-16(15)12-17/h2-13,27H,1H3,(H,24,25)(H,26,28)/b23-14-

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Potential Energy
Epot(MMFF94)=114.899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.412 g/mol  logS: -6.34438  SlogP: 4.0895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0231874  Sterimol/B1: 2.69562  Sterimol/B2: 3.44633  Sterimol/B3: 4.1092
  Sterimol/B4: 7.59705  Sterimol/L: 19.3223 
 
 Surface and Volume Properties
  Accessible surface: 653.485  Positive charged surface: 345.804  Negative charged surface: 296.867  Volume: 353.75
  Hydrophobic surface: 502.152  Hydrophilic surface: 151.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.