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CHEMBRIDGE-ZINC01199256

 MMsINC code: MMs00686160
Type: Ionized
Formula: C21H26BrN3O+2
SMILES:   Brc1cc(C[NH+]2CC[NH+](CC2)Cc2c3c([nH]c2)cccc3)c(OC)cc1
InChI:   InChI=1/C21H24BrN3O/c1-26-21-7-6-18(22)12-16(21)14-24-8-10-25(11-9-24)15-17-13-23-20-5-3-2-4-19(17)20/h2-7,12-13,23H,8-11,14-15H2,1H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.363 g/mol  logS: -4.45285  SlogP: 1.9554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138769  Sterimol/B1: 2.35023  Sterimol/B2: 4.1626  Sterimol/B3: 4.86202
  Sterimol/B4: 8.79991  Sterimol/L: 16.8562 
 
 Surface and Volume Properties
  Accessible surface: 659.211  Positive charged surface: 425.743  Negative charged surface: 230.201  Volume: 384.75
  Hydrophobic surface: 583.938  Hydrophilic surface: 75.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs00686159
CHEMBRIDGE-ZINC01199256