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CHEMSTAR-ZINC04176443

 MMsINC code: MMs01110017
Type: Neutral
Formula: C26H20BrNO2
SMILES:   BrC12C3C(C(c4c1cccc4)c1c2cccc1)C(=O)N(C(C)c1ccccc1)C3=O
InChI:   InChI=1/C26H20BrNO2/c1-15(16-9-3-2-4-10-16)28-24(29)22-21-17-11-5-7-13-19(17)26(27,23(22)25(28)30)20-14-8-6-12-18(20)21/h2-15,21-23H,1H3/t15-,21-,22+,23+,26-/m1/s1

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Potential Energy
Epot(MMFF94)=167.682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.355 g/mol  logS: -6.6115  SlogP: 5.5534  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.149477  Sterimol/B1: 2.31756  Sterimol/B2: 4.65606  Sterimol/B3: 5.20471
  Sterimol/B4: 9.01981  Sterimol/L: 15.7482 
 
 Surface and Volume Properties
  Accessible surface: 623.157  Positive charged surface: 305.555  Negative charged surface: 317.601  Volume: 393.125
  Hydrophobic surface: 498.525  Hydrophilic surface: 124.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.