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CHEMDIV-ZINC00510449

 MMsINC code: MMs00854332
Type: Neutral
Formula: C22H18N2O
SMILES:   Oc1ccc(cc1C1=Nc2c(N=C(C1)c1ccccc1)cccc2)C
InChI:   InChI=1/C22H18N2O/c1-15-11-12-22(25)17(13-15)21-14-20(16-7-3-2-4-8-16)23-18-9-5-6-10-19(18)24-21/h2-13,25H,14H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.611 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: 0.104407  Sterimol/B1: 2.51873  Sterimol/B2: 4.58156  Sterimol/B3: 4.60466
  Sterimol/B4: 8.11586  Sterimol/L: 14.8289 
 
 Surface and Volume Properties
  Accessible surface: 576.786  Positive charged surface: 330.618  Negative charged surface: 246.168  Volume: 326.25
  Hydrophobic surface: 529.715  Hydrophilic surface: 47.071
 
 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.