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PUBCHEM-ZINC02862647

 MMsINC code: MMs02945005
Type: Neutral
Formula: C15H23BrN2O
SMILES:   Brc1ccc(OCCCN2CCN(CC2)CC)cc1
InChI:   InChI=1/C15H23BrN2O/c1-2-17-9-11-18(12-10-17)8-3-13-19-15-6-4-14(16)5-7-15/h4-7H,2-3,8-13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.0323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.266 g/mol  logS: -2.99925  SlogP: 2.8555  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0300129  Sterimol/B1: 2.48768  Sterimol/B2: 2.63249  Sterimol/B3: 3.9839
  Sterimol/B4: 5.33392  Sterimol/L: 19.8301 
 
 Surface and Volume Properties
  Accessible surface: 569.2  Positive charged surface: 382.926  Negative charged surface: 186.275  Volume: 297.25
  Hydrophobic surface: 537.197  Hydrophilic surface: 32.003
 
 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


MMs02945006
PUBCHEM-ZINC02862647