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NANOSIN-ZINC04737676

 MMsINC code: MMs02210090
Type: Neutral
Formula: C22H18N4O2
SMILES:   Oc1ccc2c(cccc2)c1\C=N\NC1=Nc2c(cccc2)C(=O)N1CC=C
InChI:   InChI=1/C22H18N4O2/c1-2-13-26-21(28)17-9-5-6-10-19(17)24-22(26)25-23-14-18-16-8-4-3-7-15(16)11-12-20(18)27/h2-12,14,27H,1,13H2,(H,24,25)/b23-14+

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Potential Energy
Epot(MMFF94)=95.6198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.412 g/mol  logS: -5.94598  SlogP: 3.7984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0171149  Sterimol/B1: 2.097  Sterimol/B2: 2.44212  Sterimol/B3: 3.7656
  Sterimol/B4: 9.84024  Sterimol/L: 17.7886 
 
 Surface and Volume Properties
  Accessible surface: 626.912  Positive charged surface: 357.367  Negative charged surface: 259.6  Volume: 353.75
  Hydrophobic surface: 473.886  Hydrophilic surface: 153.026
 
 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.