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CHEMSTAR-ZINC00046323

 MMsINC code: MMs01072447
Type: Neutral
Formula: C17H19BrN2O
SMILES:   Brc1cc(\C=N\c2ccc(N(CC)CC)cc2)c(O)cc1
InChI:   InChI=1/C17H19BrN2O/c1-3-20(4-2)16-8-6-15(7-9-16)19-12-13-11-14(18)5-10-17(13)21/h5-12,21H,3-4H2,1-2H3/b19-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.0539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.256 g/mol  logS: -4.61989  SlogP: 4.7515  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564141  Sterimol/B1: 2.0732  Sterimol/B2: 2.46737  Sterimol/B3: 5.43843
  Sterimol/B4: 5.91041  Sterimol/L: 16.535 
 
 Surface and Volume Properties
  Accessible surface: 575.814  Positive charged surface: 325.917  Negative charged surface: 249.897  Volume: 313.375
  Hydrophobic surface: 468.64  Hydrophilic surface: 107.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01072448
CHEMSTAR-ZINC00046323