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CHEMBRIDGE-ZINC03001288

 MMsINC code: MMs00749986
Type: Neutral
Formula: C15H23BrN2O
SMILES:   Brc1cc(OCCCCN2CCN(CC2)C)ccc1
InChI:   InChI=1/C15H23BrN2O/c1-17-8-10-18(11-9-17)7-2-3-12-19-15-6-4-5-14(16)13-15/h4-6,13H,2-3,7-12H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.9354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.266 g/mol  logS: -2.87381  SlogP: 2.8555  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0247552  Sterimol/B1: 3.14179  Sterimol/B2: 3.22812  Sterimol/B3: 4.45382
  Sterimol/B4: 4.86041  Sterimol/L: 18.3104 
 
 Surface and Volume Properties
  Accessible surface: 584.641  Positive charged surface: 408.689  Negative charged surface: 175.953  Volume: 299.75
  Hydrophobic surface: 574.568  Hydrophilic surface: 10.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00749987
CHEMBRIDGE-ZINC03001288