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ENAMINE-ZINC03441244

 MMsINC code: MMs01444207
Type: Neutral
Formula: C17H15BrN2O
SMILES:   Brc1cc(cnc1)C(=O)N1CCC(=CC1)c1ccccc1
InChI:   InChI=1/C17H15BrN2O/c18-16-10-15(11-19-12-16)17(21)20-8-6-14(7-9-20)13-4-2-1-3-5-13/h1-6,10-12H,7-9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.6372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.224 g/mol  logS: -3.57134  SlogP: 3.7736  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112327  Sterimol/B1: 3.27063  Sterimol/B2: 4.59111  Sterimol/B3: 4.66851
  Sterimol/B4: 5.19186  Sterimol/L: 15.4973 
 
 Surface and Volume Properties
  Accessible surface: 544.349  Positive charged surface: 305.654  Negative charged surface: 238.695  Volume: 290.5
  Hydrophobic surface: 481.319  Hydrophilic surface: 63.03
 
 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.