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CHEMBRIDGE-ZINC01229989

 MMsINC code: MMs00692067
Type: Ionized
Formula: C24H18BrN2O2-
SMILES:   Brc1ccc(\N=C(\CC(C(=O)[O-])c2c3c([nH]c2)cccc3)/c2ccccc2)cc1
InChI:   InChI=1/C24H19BrN2O2/c25-17-10-12-18(13-11-17)27-23(16-6-2-1-3-7-16)14-20(24(28)29)21-15-26-22-9-5-4-8-19(21)22/h1-13,15,20,26H,14H2,(H,28,29)/p-1/b27-23+/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.0429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.324 g/mol  logS: -6.83085  SlogP: 4.975  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163723  Sterimol/B1: 4.09762  Sterimol/B2: 4.59873  Sterimol/B3: 5.00953
  Sterimol/B4: 6.57857  Sterimol/L: 15.9925 
 
 Surface and Volume Properties
  Accessible surface: 622.517  Positive charged surface: 293.238  Negative charged surface: 327.306  Volume: 391.75
  Hydrophobic surface: 514.315  Hydrophilic surface: 108.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00692066
CHEMBRIDGE-ZINC01229989