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PUBCHEM-ZINC03609615

 MMsINC code: MMs03021476
Type: Ionized
Formula: C19H21BrNO+
SMILES:   BrC=1c2c(cccc2)C(OCC[NH+](C)C)c2c(C=1)cccc2
InChI:   InChI=1/C19H20BrNO/c1-21(2)11-12-22-19-15-8-4-3-7-14(15)13-18(20)16-9-5-6-10-17(16)19/h3-10,13,19H,11-12H2,1-2H3/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.7502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.287 g/mol  logS: -4.90334  SlogP: 3.239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.333763  Sterimol/B1: 4.27915  Sterimol/B2: 4.74643  Sterimol/B3: 5.33943
  Sterimol/B4: 6.20721  Sterimol/L: 12.9115 
 
 Surface and Volume Properties
  Accessible surface: 539.846  Positive charged surface: 349.343  Negative charged surface: 190.503  Volume: 329.25
  Hydrophobic surface: 497.093  Hydrophilic surface: 42.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03021475
PUBCHEM-ZINC03609615