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CHEMBRIDGE-ZINC04990410

 MMsINC code: MMs00822862
Type: Ionized
Formula: C20H22BrN2O2+
SMILES:   Brc1cc(C[NH+]2CCc3c([nH]c4c3cccc4)C2)c(OC)cc1OC
InChI:   InChI=1/C20H21BrN2O2/c1-24-19-10-20(25-2)16(21)9-13(19)11-23-8-7-15-14-5-3-4-6-17(14)22-18(15)12-23/h3-6,9-10,22H,7-8,11-12H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.312 g/mol  logS: -4.81768  SlogP: 3.62157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140166  Sterimol/B1: 2.21642  Sterimol/B2: 3.58223  Sterimol/B3: 5.46403
  Sterimol/B4: 7.70943  Sterimol/L: 17.0899 
 
 Surface and Volume Properties
  Accessible surface: 628.485  Positive charged surface: 421.306  Negative charged surface: 201.944  Volume: 354.5
  Hydrophobic surface: 584.666  Hydrophilic surface: 43.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs00822861
CHEMBRIDGE-ZINC04990410