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IBS-ZINC01322212

 MMsINC code: MMs01767262
Type: Ionized
Formula: C18H18BrN2O+
SMILES:   Brc1ccc(cc1)C1[NH2+]CCc2c1[nH]c1c2cc(OC)cc1
InChI:   InChI=1/C18H17BrN2O/c1-22-13-6-7-16-15(10-13)14-8-9-20-17(18(14)21-16)11-2-4-12(19)5-3-11/h2-7,10,17,20-21H,8-9H2,1H3/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.6796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.259 g/mol  logS: -4.63635  SlogP: 3.24337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0744108  Sterimol/B1: 3.67432  Sterimol/B2: 3.79981  Sterimol/B3: 4.72466
  Sterimol/B4: 6.38081  Sterimol/L: 17.0089 
 
 Surface and Volume Properties
  Accessible surface: 567.653  Positive charged surface: 352.287  Negative charged surface: 209.675  Volume: 314
  Hydrophobic surface: 504.44  Hydrophilic surface: 63.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01767261
IBS-ZINC01322212