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CHEMBRIDGE-ZINC03460792

 MMsINC code: MMs00753182
Type: Neutral
Formula: C15H23BrN2O2
SMILES:   Brc1cc(OCCOCCN2CCN(CC2)C)ccc1
InChI:   InChI=1/C15H23BrN2O2/c1-17-5-7-18(8-6-17)9-10-19-11-12-20-15-4-2-3-14(16)13-15/h2-4,13H,5-12H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.8122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.265 g/mol  logS: -2.61291  SlogP: 2.0919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114352  Sterimol/B1: 2.35174  Sterimol/B2: 3.9502  Sterimol/B3: 4.42589
  Sterimol/B4: 7.34783  Sterimol/L: 15.8749 
 
 Surface and Volume Properties
  Accessible surface: 606.727  Positive charged surface: 440.907  Negative charged surface: 165.82  Volume: 305.75
  Hydrophobic surface: 596.385  Hydrophilic surface: 10.342
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs00753183
CHEMBRIDGE-ZINC03460792