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CHEMBRIDGE-ZINC03001446

 MMsINC code: MMs00750056
Type: Neutral
Formula: C23H18Br2N2O2
SMILES:   Brc1cc(Br)c(O)cc1\C=N\NC(=O)C1CC1(c1ccccc1)c1ccccc1
InChI:   InChI=1/C23H18Br2N2O2/c24-19-12-20(25)21(28)11-15(19)14-26-27-22(29)18-13-23(18,16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-12,14,18,28H,13H2,(H,27,29)/b26-14+/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=132.043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 514.217 g/mol  logS: -7.04256  SlogP: 5.3735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113808  Sterimol/B1: 3.16979  Sterimol/B2: 3.18903  Sterimol/B3: 5.42755
  Sterimol/B4: 8.03149  Sterimol/L: 19.0612 
 
 Surface and Volume Properties
  Accessible surface: 689.001  Positive charged surface: 327.401  Negative charged surface: 361.6  Volume: 406.75
  Hydrophobic surface: 582.683  Hydrophilic surface: 106.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00750057
CHEMBRIDGE-ZINC03001446