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PUBCHEM-ZINC03688528

 MMsINC code: MMs03042658
Type: Neutral
Formula: C20H22BrClN2O
SMILES:   Brc1cc(Cl)c2[nH]c(-c3ccc(OCC)cc3)c(c2c1)CCCCN
InChI:   InChI=1/C20H22BrClN2O/c1-2-25-15-8-6-13(7-9-15)19-16(5-3-4-10-23)17-11-14(21)12-18(22)20(17)24-19/h6-9,11-12,24H,2-5,10,23H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.9167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.766 g/mol  logS: -6.40216  SlogP: 5.93087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0772275  Sterimol/B1: 3.03288  Sterimol/B2: 4.1743  Sterimol/B3: 5.78819
  Sterimol/B4: 8.34144  Sterimol/L: 18.2308 
 
 Surface and Volume Properties
  Accessible surface: 676.778  Positive charged surface: 373.954  Negative charged surface: 297.643  Volume: 366.75
  Hydrophobic surface: 559.804  Hydrophilic surface: 116.974
 
 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


MMs03042659
PUBCHEM-ZINC03688528