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FDA-ZINC00896455

 MMsINC code: MMs01725284
Type: Neutral
Formula: C16H20BrN2+
SMILES:   Brc1ccc(cc1)C(CC[NH+](C)C)c1ncccc1
InChI:   InChI=1/C16H19BrN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.9285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.254 g/mol  logS: -3.12281  SlogP: 2.5106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137318  Sterimol/B1: 3.47422  Sterimol/B2: 3.74922  Sterimol/B3: 4.65824
  Sterimol/B4: 6.88477  Sterimol/L: 15.0167 
 
 Surface and Volume Properties
  Accessible surface: 554.158  Positive charged surface: 354.471  Negative charged surface: 199.687  Volume: 300.25
  Hydrophobic surface: 489.96  Hydrophilic surface: 64.198
 
 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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Ions/Tautomers related molecules


MMs01725285
FDA-ZINC00896455