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PUBCHEM-ZINC02963893

 MMsINC code: MMs02968294
Type: Neutral
Formula: C25H18BrNO2
SMILES:   BrC12C3C(C(c4c1cccc4)c1c2cccc1)C(=O)N(c1ccccc1C)C3=O
InChI:   InChI=1/C25H18BrNO2/c1-14-8-2-7-13-19(14)27-23(28)21-20-15-9-3-5-11-17(15)25(26,22(21)24(27)29)18-12-6-4-10-16(18)20/h2-13,20-22H,1H3/t20-,21-,22-,25-/m0/s1

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Potential Energy
Epot(MMFF94)=189.121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.328 g/mol  logS: -6.50072  SlogP: 5.20972  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.146946  Sterimol/B1: 2.8002  Sterimol/B2: 4.27649  Sterimol/B3: 5.25274
  Sterimol/B4: 8.05909  Sterimol/L: 14.7237 
 
 Surface and Volume Properties
  Accessible surface: 613.577  Positive charged surface: 287.347  Negative charged surface: 326.23  Volume: 375.875
  Hydrophobic surface: 500.731  Hydrophilic surface: 112.846
 
 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.