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PUBCHEM-ZINC03738085

 MMsINC code: MMs03065120
Type: Ionized
Formula: C20H22BrN2O+
SMILES:   Brc1cc2c3c([nH]c2cc1)C([NH2+]CC3)c1ccc(OCCC)cc1
InChI:   InChI=1/C20H21BrN2O/c1-2-11-24-15-6-3-13(4-7-15)19-20-16(9-10-22-19)17-12-14(21)5-8-18(17)23-20/h3-8,12,19,22-23H,2,9-11H2,1H3/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.313 g/mol  logS: -5.16533  SlogP: 4.02357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0742381  Sterimol/B1: 2.64312  Sterimol/B2: 4.46359  Sterimol/B3: 4.95848
  Sterimol/B4: 6.71172  Sterimol/L: 18.8007 
 
 Surface and Volume Properties
  Accessible surface: 635.767  Positive charged surface: 393.884  Negative charged surface: 237.095  Volume: 350.375
  Hydrophobic surface: 551.908  Hydrophilic surface: 83.859
 
 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:


MMs03065119
PUBCHEM-ZINC03738085