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CHEMDIV-ZINC04791664

 MMsINC code: MMs00956316
Type: Neutral
Formula: C19H17BrClN3O3
SMILES:   Brc1cc2c(NC(=O)N(CCCC(=O)NCc3cc(Cl)ccc3)C2=O)cc1
InChI:   InChI=1/C19H17BrClN3O3/c20-13-6-7-16-15(10-13)18(26)24(19(27)23-16)8-2-5-17(25)22-11-12-3-1-4-14(21)9-12/h1,3-4,6-7,9-10H,2,5,8,11H2,(H,22,25)(H,23,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.72 g/mol  logS: -5.68075  SlogP: 4.4532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0295383  Sterimol/B1: 3.30715  Sterimol/B2: 3.68714  Sterimol/B3: 3.87193
  Sterimol/B4: 5.92742  Sterimol/L: 20.8667 
 
 Surface and Volume Properties
  Accessible surface: 675.679  Positive charged surface: 323.644  Negative charged surface: 352.035  Volume: 361.875
  Hydrophobic surface: 533.318  Hydrophilic surface: 142.361
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.