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CHEMBRIDGE-ZINC05024054

 MMsINC code: MMs00828432
Type: Neutral
Formula: C14H15BrN2
SMILES:   Brc1ccc(cc1)-c1ncc(cn1)CCCC
InChI:   InChI=1/C14H15BrN2/c1-2-3-4-11-9-16-14(17-10-11)12-5-7-13(15)8-6-12/h5-10H,2-4H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.8156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.192 g/mol  logS: -5.76992  SlogP: 4.24867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441226  Sterimol/B1: 2.06092  Sterimol/B2: 3.62382  Sterimol/B3: 3.63112
  Sterimol/B4: 4.41514  Sterimol/L: 17.9114 
 
 Surface and Volume Properties
  Accessible surface: 507.133  Positive charged surface: 292.905  Negative charged surface: 209.05  Volume: 256.625
  Hydrophobic surface: 463.078  Hydrophilic surface: 44.055
 
 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.