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CHEMSTAR-ZINC04176412

 MMsINC code: MMs01110011
Type: Neutral
Formula: C26H20BrNO2
SMILES:   BrC12C3C(C(c4c1cccc4)c1c2cccc1)C(=O)N(c1cc(ccc1C)C)C3=O
InChI:   InChI=1/C26H20BrNO2/c1-14-11-12-15(2)20(13-14)28-24(29)22-21-16-7-3-5-9-18(16)26(27,23(22)25(28)30)19-10-6-4-8-17(19)21/h3-13,21-23H,1-2H3/t21-,22-,23+,26-/m1/s1

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Potential Energy
Epot(MMFF94)=131.681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.355 g/mol  logS: -6.97464  SlogP: 5.51814  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.140921  Sterimol/B1: 3.50781  Sterimol/B2: 4.01653  Sterimol/B3: 5.42278
  Sterimol/B4: 7.52064  Sterimol/L: 15.8364 
 
 Surface and Volume Properties
  Accessible surface: 609.916  Positive charged surface: 312.026  Negative charged surface: 297.89  Volume: 393.5
  Hydrophobic surface: 509.925  Hydrophilic surface: 99.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.