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CHEMSTAR-ZINC03062930

 MMsINC code: MMs01082844
Type: Neutral
Formula: C25H18BrNO2
SMILES:   BrC12C3C(C(c4c1cccc4)c1c2cccc1)C(=O)N(Cc1ccccc1)C3=O
InChI:   InChI=1/C25H18BrNO2/c26-25-18-12-6-4-10-16(18)20(17-11-5-7-13-19(17)25)21-22(25)24(29)27(23(21)28)14-15-8-2-1-3-9-15/h1-13,20-22H,14H2/t20-,21-,22+,25-/m1/s1

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Potential Energy
Epot(MMFF94)=90.2289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.328 g/mol  logS: -6.28429  SlogP: 5.1633  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.235519  Sterimol/B1: 3.24933  Sterimol/B2: 4.07088  Sterimol/B3: 5.39994
  Sterimol/B4: 5.73715  Sterimol/L: 14.3007 
 
 Surface and Volume Properties
  Accessible surface: 551.994  Positive charged surface: 306.756  Negative charged surface: 245.238  Volume: 376.625
  Hydrophobic surface: 436.935  Hydrophilic surface: 115.059
 
 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.