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PUBCHEM-ZINC05602916

 MMsINC code: MMs03321332
Type: Neutral
Formula: C17H15BrN2O
SMILES:   Brc1ccccc1C(=O)N1CCN=C1Cc1ccccc1
InChI:   InChI=1/C17H15BrN2O/c18-15-9-5-4-8-14(15)17(21)20-11-10-19-16(20)12-13-6-2-1-3-7-13/h1-9H,10-12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.7504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.224 g/mol  logS: -4.9757  SlogP: 3.54607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0708703  Sterimol/B1: 3.52968  Sterimol/B2: 3.71593  Sterimol/B3: 4.82842
  Sterimol/B4: 5.25324  Sterimol/L: 16.4512 
 
 Surface and Volume Properties
  Accessible surface: 537.237  Positive charged surface: 299.287  Negative charged surface: 237.951  Volume: 294
  Hydrophobic surface: 509.431  Hydrophilic surface: 27.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.