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PUBCHEM-ZINC01081730

 MMsINC code: MMs02766008
Type: Neutral
Formula: C22H18N4O2
SMILES:   Oc1ccc2c(cccc2)c1\C=N\NC(=O)c1cc(ccc1)Cn1nccc1
InChI:   InChI=1/C22H18N4O2/c27-21-10-9-17-6-1-2-8-19(17)20(21)14-23-25-22(28)18-7-3-5-16(13-18)15-26-12-4-11-24-26/h1-14,27H,15H2,(H,25,28)/b23-14+

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Potential Energy
Epot(MMFF94)=130.931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.412 g/mol  logS: -5.15203  SlogP: 3.8205  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0331387  Sterimol/B1: 3.90851  Sterimol/B2: 3.93446  Sterimol/B3: 3.95092
  Sterimol/B4: 6.50463  Sterimol/L: 19.4474 
 
 Surface and Volume Properties
  Accessible surface: 657.529  Positive charged surface: 385.885  Negative charged surface: 260.573  Volume: 355.25
  Hydrophobic surface: 520.783  Hydrophilic surface: 136.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.