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PUBCHEM-ZINC06925001

 MMsINC code: MMs03904398
Type: Neutral
Formula: C23H18BrClN2O3
SMILES:   Brc1cc2C3N(N=C(C3)c3ccc(OC)cc3)C(Oc2cc1)c1cc(Cl)ccc1O
InChI:   InChI=1/C23H18BrClN2O3/c1-29-16-6-2-13(3-7-16)19-12-20-17-10-14(24)4-9-22(17)30-23(27(20)26-19)18-11-15(25)5-8-21(18)28/h2-11,20,23,28H,12H2,1H3/t20-,23-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.765 g/mol  logS: -6.71705  SlogP: 6.25  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0705178  Sterimol/B1: 4.00567  Sterimol/B2: 4.01473  Sterimol/B3: 7.09201
  Sterimol/B4: 8.38296  Sterimol/L: 16.006 
 
 Surface and Volume Properties
  Accessible surface: 683.03  Positive charged surface: 347.556  Negative charged surface: 335.474  Volume: 400.125
  Hydrophobic surface: 611.87  Hydrophilic surface: 71.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.