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CHEMDIV-ZINC04122079

 MMsINC code: MMs00928043
Type: Neutral
Formula: C22H18N2O
SMILES:   Oc1ccccc1C1=Nc2c(N=C(C1)c1cc(ccc1)C)cccc2
InChI:   InChI=1/C22H18N2O/c1-15-7-6-8-16(13-15)20-14-21(17-9-2-5-12-22(17)25)24-19-11-4-3-10-18(19)23-20/h2-13,25H,14H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.399 g/mol  logS: -5.97469  SlogP: 5.34592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121535  Sterimol/B1: 2.50235  Sterimol/B2: 4.92414  Sterimol/B3: 6.73002
  Sterimol/B4: 7.35127  Sterimol/L: 13.3209 
 
 Surface and Volume Properties
  Accessible surface: 583.542  Positive charged surface: 340.156  Negative charged surface: 243.386  Volume: 328
  Hydrophobic surface: 535.148  Hydrophilic surface: 48.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.