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CHEMBRIDGE-ZINC01225450

 MMsINC code: MMs00690448
Type: Ionized
Formula: C16H20BrN2O2+
SMILES:   Brc1cc(N2C(=O)C([NH+]3CCC(CC3)C)CC2=O)ccc1
InChI:   InChI=1/C16H19BrN2O2/c1-11-5-7-18(8-6-11)14-10-15(20)19(16(14)21)13-4-2-3-12(17)9-13/h2-4,9,11,14H,5-8,10H2,1H3/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.8902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.252 g/mol  logS: -4.13231  SlogP: 1.3958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116409  Sterimol/B1: 2.98714  Sterimol/B2: 3.24949  Sterimol/B3: 4.76169
  Sterimol/B4: 6.22602  Sterimol/L: 16.0462 
 
 Surface and Volume Properties
  Accessible surface: 542.689  Positive charged surface: 310.918  Negative charged surface: 231.771  Volume: 303.75
  Hydrophobic surface: 449.746  Hydrophilic surface: 92.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00690447
CHEMBRIDGE-ZINC01225450