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CHEMSTAR-ZINC04132444

 MMsINC code: MMs01108297
Type: Neutral
Formula: C18H18BrClN2O2
SMILES:   Brc1cc(Cl)cc(\C=N\NC(=O)c2ccc(cc2)C(C)(C)C)c1O
InChI:   InChI=1/C18H18BrClN2O2/c1-18(2,3)13-6-4-11(5-7-13)17(24)22-21-10-12-8-14(20)9-15(19)16(12)23/h4-10,23H,1-3H3,(H,22,24)/b21-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.711 g/mol  logS: -7.02046  SlogP: 4.8695  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0196247  Sterimol/B1: 2.36515  Sterimol/B2: 4.68319  Sterimol/B3: 4.88266
  Sterimol/B4: 4.96907  Sterimol/L: 18.881 
 
 Surface and Volume Properties
  Accessible surface: 625.557  Positive charged surface: 298.384  Negative charged surface: 327.172  Volume: 343.125
  Hydrophobic surface: 479.714  Hydrophilic surface: 145.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.