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CHEMBRIDGE-ZINC02822894

 MMsINC code: MMs00719544
Type: Ionized
Formula: C16H25BrNO+
SMILES:   Brc1cc(OCCCC[NH+]2CC(CCC2)C)ccc1
InChI:   InChI=1/C16H24BrNO/c1-14-6-5-10-18(13-14)9-2-3-11-19-16-8-4-7-15(17)12-16/h4,7-8,12,14H,2-3,5-6,9-11,13H2,1H3/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.3972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.286 g/mol  logS: -3.75861  SlogP: 2.9229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0318278  Sterimol/B1: 2.60278  Sterimol/B2: 2.62865  Sterimol/B3: 4.23289
  Sterimol/B4: 6.29315  Sterimol/L: 18.5387 
 
 Surface and Volume Properties
  Accessible surface: 595.335  Positive charged surface: 391.679  Negative charged surface: 203.656  Volume: 310.5
  Hydrophobic surface: 551.823  Hydrophilic surface: 43.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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Parent related molecule:


MMs00719543
CHEMBRIDGE-ZINC02822894