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PUBCHEM-ZINC05350384

 MMsINC code: MMs03245471
Type: Neutral
Formula: C22H19BrN2O
SMILES:   Brc1cc(N2N=C(CC2c2ccc(OC)cc2)c2ccccc2)ccc1
InChI:   InChI=1/C22H19BrN2O/c1-26-20-12-10-17(11-13-20)22-15-21(16-6-3-2-4-7-16)24-25(22)19-9-5-8-18(23)14-19/h2-14,22H,15H2,1H3/t22-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.311 g/mol  logS: -6.32072  SlogP: 5.9089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156142  Sterimol/B1: 1.969  Sterimol/B2: 2.10902  Sterimol/B3: 6.25503
  Sterimol/B4: 9.75204  Sterimol/L: 15.3978 
 
 Surface and Volume Properties
  Accessible surface: 636.833  Positive charged surface: 350.036  Negative charged surface: 286.796  Volume: 362.875
  Hydrophobic surface: 615.219  Hydrophilic surface: 21.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.