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MAYBRIDGE-ZINC04376025

 MMsINC code: MMs02172546
Type: Neutral
Formula: C22H18N2O
SMILES:   O1CC2C(=NN(C2c2ccccc2)c2ccccc2)c2c1cccc2
InChI:   InChI=1/C22H18N2O/c1-3-9-16(10-4-1)22-19-15-25-20-14-8-7-13-18(20)21(19)23-24(22)17-11-5-2-6-12-17/h1-14,19,22H,15H2/t19-,22-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.399 g/mol  logS: -5.25373  SlogP: 4.7563  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117262  Sterimol/B1: 2.48524  Sterimol/B2: 3.07799  Sterimol/B3: 5.33024
  Sterimol/B4: 9.34838  Sterimol/L: 15.0249 
 
 Surface and Volume Properties
  Accessible surface: 558.597  Positive charged surface: 332.902  Negative charged surface: 225.695  Volume: 323.125
  Hydrophobic surface: 539.087  Hydrophilic surface: 19.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.