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IFLAB-ZINC02710587

 MMsINC code: MMs01998217
Type: Neutral
Formula: C18H19BrCl2N4+2
SMILES:   Brc1n2C=C(Cl)C=Cc2[nH+]c1C[NH+]1CCN(CC1)c1cc(Cl)ccc1
InChI:   InChI=1/C18H17BrCl2N4/c19-18-16(22-17-5-4-14(21)11-25(17)18)12-23-6-8-24(9-7-23)15-3-1-2-13(20)10-15/h1-5,10-11H,6-9,12H2/p+2

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Potential Energy
Epot(MMFF94)=115.205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.188 g/mol  logS: -5.42867  SlogP: 3.0625  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0558883  Sterimol/B1: 3.53177  Sterimol/B2: 4.172  Sterimol/B3: 5.07183
  Sterimol/B4: 5.84188  Sterimol/L: 18.9547 
 
 Surface and Volume Properties
  Accessible surface: 639.123  Positive charged surface: 332.267  Negative charged surface: 306.856  Volume: 363.75
  Hydrophobic surface: 563.895  Hydrophilic surface: 75.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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


MMs01998218
IFLAB-ZINC02710587


MMs01998219
IFLAB-ZINC02710587