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CHEMBRIDGE-ZINC02881877

 MMsINC code: MMs00734310
Type: Ionized
Formula: C19H23BrNO2+
SMILES:   Brc1cc(cc(OC)c1OCC=C)C[NH2+]CCc1ccccc1
InChI:   InChI=1/C19H22BrNO2/c1-3-11-23-19-17(20)12-16(13-18(19)22-2)14-21-10-9-15-7-5-4-6-8-15/h3-8,12-13,21H,1,9-11,14H2,2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.1871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.302 g/mol  logS: -4.61774  SlogP: 3.59497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0204483  Sterimol/B1: 2.2311  Sterimol/B2: 2.92485  Sterimol/B3: 3.30822
  Sterimol/B4: 8.68677  Sterimol/L: 21.1053 
 
 Surface and Volume Properties
  Accessible surface: 663.545  Positive charged surface: 408.995  Negative charged surface: 254.55  Volume: 350.875
  Hydrophobic surface: 561.076  Hydrophilic surface: 102.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00734309
CHEMBRIDGE-ZINC02881877