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PUBCHEM-ZINC03736301

 MMsINC code: MMs03063788
Type: Ionized
Formula: C19H20BrN2O2+
SMILES:   Brc1cc2c3c([nH]c2cc1)C([NH2+]CC3)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C19H19BrN2O2/c1-23-16-6-3-11(9-17(16)24-2)18-19-13(7-8-21-18)14-10-12(20)4-5-15(14)22-19/h3-6,9-10,18,21-22H,7-8H2,1-2H3/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.2383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.285 g/mol  logS: -4.68673  SlogP: 3.25197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159695  Sterimol/B1: 2.43622  Sterimol/B2: 2.488  Sterimol/B3: 6.22134
  Sterimol/B4: 7.76589  Sterimol/L: 16.816 
 
 Surface and Volume Properties
  Accessible surface: 615.416  Positive charged surface: 414.201  Negative charged surface: 195.705  Volume: 338.25
  Hydrophobic surface: 546.644  Hydrophilic surface: 68.772
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03063787
PUBCHEM-ZINC03736301