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CHEMBRIDGE-ZINC01229989

 MMsINC code: MMs00692066
Type: Neutral
Formula: C24H19BrN2O2
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)/b27-23+/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.2566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.332 g/mol  logS: -6.5704  SlogP: 6.3097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157159  Sterimol/B1: 3.99362  Sterimol/B2: 4.20604  Sterimol/B3: 4.33915
  Sterimol/B4: 7.29441  Sterimol/L: 16.105 
 
 Surface and Volume Properties
  Accessible surface: 639.371  Positive charged surface: 320.879  Negative charged surface: 314.688  Volume: 389.125
  Hydrophobic surface: 525.847  Hydrophilic surface: 113.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00692067
CHEMBRIDGE-ZINC01229989