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PUBCHEM-ZINC06223323

 MMsINC code: MMs03618408
Type: Neutral
Formula: C16H19BrClN3O2
SMILES:   Brc1ccc2[nH]c(\C=N\CCCN3CCOCC3)c(O)c2c1Cl
InChI:   InChI=1/C16H19BrClN3O2/c17-11-2-3-12-14(15(11)18)16(22)13(20-12)10-19-4-1-5-21-6-8-23-9-7-21/h2-3,10,20,22H,1,4-9H2/b19-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.704 g/mol  logS: -3.78245  SlogP: 3.4306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412219  Sterimol/B1: 2.67019  Sterimol/B2: 2.91472  Sterimol/B3: 4.69439
  Sterimol/B4: 6.06556  Sterimol/L: 19.2546 
 
 Surface and Volume Properties
  Accessible surface: 620.349  Positive charged surface: 399.972  Negative charged surface: 214.29  Volume: 327.5
  Hydrophobic surface: 523.61  Hydrophilic surface: 96.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03618409
PUBCHEM-ZINC06223323