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PUBCHEM-ZINC06925006

 MMsINC code: MMs03904403
Type: Neutral
Formula: C23H18BrClN2O2
SMILES:   Brc1ccc(cc1)C1Oc2c(cc(Cl)cc2)C2N1N=C(C2)c1ccc(OC)cc1
InChI:   InChI=1/C23H18BrClN2O2/c1-28-18-9-4-14(5-10-18)20-13-21-19-12-17(25)8-11-22(19)29-23(27(21)26-20)15-2-6-16(24)7-3-15/h2-12,21,23H,13H2,1H3/t21-,23-/m1/s1

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Potential Energy
Epot(MMFF94)=133.361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.766 g/mol  logS: -7.079  SlogP: 6.5444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572233  Sterimol/B1: 2.91338  Sterimol/B2: 4.15864  Sterimol/B3: 7.83894
  Sterimol/B4: 8.81288  Sterimol/L: 16.0329 
 
 Surface and Volume Properties
  Accessible surface: 683.968  Positive charged surface: 338.722  Negative charged surface: 345.245  Volume: 394
  Hydrophobic surface: 653.423  Hydrophilic surface: 30.545
 
 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.