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PUBCHEM-ZINC03741401

 MMsINC code: MMs03066890
Type: Neutral
Formula: C19H20BrClN2O
SMILES:   Brc1c2[nH]c(-c3cc(Cl)ccc3OC)c(c2ccc1)CCCCN
InChI:   InChI=1/C19H20BrClN2O/c1-24-17-9-8-12(21)11-15(17)18-13(5-2-3-10-22)14-6-4-7-16(20)19(14)23-18/h4,6-9,11,23H,2-3,5,10,22H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.7364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.739 g/mol  logS: -6.07495  SlogP: 5.54077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.289681  Sterimol/B1: 2.4397  Sterimol/B2: 2.68743  Sterimol/B3: 8.57036
  Sterimol/B4: 9.04869  Sterimol/L: 13.2845 
 
 Surface and Volume Properties
  Accessible surface: 637.352  Positive charged surface: 359.121  Negative charged surface: 274.077  Volume: 350.625
  Hydrophobic surface: 554.742  Hydrophilic surface: 82.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03066891
PUBCHEM-ZINC03741401