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PUBCHEM-ZINC06601766

 MMsINC code: MMs03816714
Type: Neutral
Formula: C24H21BrN2O2
SMILES:   Brc1cc2C3N(N=C(C3)c3ccccc3)C(Oc2cc1)c1ccc(OCC)cc1
InChI:   InChI=1/C24H21BrN2O2/c1-2-28-19-11-8-17(9-12-19)24-27-22(20-14-18(25)10-13-23(20)29-24)15-21(26-27)16-6-4-3-5-7-16/h3-14,22,24H,2,15H2,1H3/t22-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.348 g/mol  logS: -6.67192  SlogP: 6.2811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0711264  Sterimol/B1: 2.88353  Sterimol/B2: 4.40632  Sterimol/B3: 5.59658
  Sterimol/B4: 8.43568  Sterimol/L: 18.0204 
 
 Surface and Volume Properties
  Accessible surface: 691.46  Positive charged surface: 370.178  Negative charged surface: 321.282  Volume: 394.625
  Hydrophobic surface: 641.63  Hydrophilic surface: 49.83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.