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CHEMDIV-ZINC00940129

 MMsINC code: MMs00859393
Type: Neutral
Formula: C23H17BrN2O3
SMILES:   Brc1cc(NC(=O)C(N2C(=O)c3c(cccc3)C2=O)Cc2ccccc2)ccc1
InChI:   InChI=1/C23H17BrN2O3/c24-16-9-6-10-17(14-16)25-21(27)20(13-15-7-2-1-3-8-15)26-22(28)18-11-4-5-12-19(18)23(26)29/h1-12,14,20H,13H2,(H,25,27)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.1642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.304 g/mol  logS: -6.85092  SlogP: 4.29507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.082046  Sterimol/B1: 2.84135  Sterimol/B2: 3.63594  Sterimol/B3: 4.20681
  Sterimol/B4: 9.74042  Sterimol/L: 16.4571 
 
 Surface and Volume Properties
  Accessible surface: 659.418  Positive charged surface: 293.91  Negative charged surface: 365.508  Volume: 380.125
  Hydrophobic surface: 578.325  Hydrophilic surface: 81.093
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.