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PUBCHEM-ZINC05832915

 MMsINC code: MMs03406433
Type: Ionized
Formula: C14H23BrN+
SMILES:   BrC(C[NH+](CCC)CCC)c1ccccc1
InChI:   InChI=1/C14H22BrN/c1-3-10-16(11-4-2)12-14(15)13-8-6-5-7-9-13/h5-9,14H,3-4,10-12H2,1-2H3/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.8065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.249 g/mol  logS: -3.38343  SlogP: 2.923  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0658406  Sterimol/B1: 2.19616  Sterimol/B2: 2.97751  Sterimol/B3: 4.68733
  Sterimol/B4: 8.98507  Sterimol/L: 13.5404 
 
 Surface and Volume Properties
  Accessible surface: 515.213  Positive charged surface: 325.591  Negative charged surface: 189.622  Volume: 279.125
  Hydrophobic surface: 399.581  Hydrophilic surface: 115.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs03406432
PUBCHEM-ZINC05832915