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PUBCHEM-ZINC03736687

 MMsINC code: MMs03064116
Type: Ionized
Formula: C20H22BrN2O+
SMILES:   Brc1cc2c3c([nH]c2cc1)C([NH2+]CC3)c1cc(ccc1OC)CC
InChI:   InChI=1/C20H21BrN2O/c1-3-12-4-7-18(24-2)16(10-12)19-20-14(8-9-22-19)15-11-13(21)5-6-17(15)23-20/h4-7,10-11,19,22-23H,3,8-9H2,1-2H3/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.1986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.313 g/mol  logS: -5.62549  SlogP: 3.80574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228177  Sterimol/B1: 2.55077  Sterimol/B2: 2.63804  Sterimol/B3: 6.30563
  Sterimol/B4: 8.89504  Sterimol/L: 15.5144 
 
 Surface and Volume Properties
  Accessible surface: 623.552  Positive charged surface: 402.05  Negative charged surface: 216.474  Volume: 348.75
  Hydrophobic surface: 547.46  Hydrophilic surface: 76.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03064115
PUBCHEM-ZINC03736687