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PUBCHEM-ZINC03729889

 MMsINC code: MMs03060484
Type: Neutral
Formula: C20H24BrFN2O
SMILES:   Brc1cc(C(N2CCCNCC2)c2ccc(F)cc2)c(OCC)cc1
InChI:   InChI=1/C20H24BrFN2O/c1-2-25-19-9-6-16(21)14-18(19)20(15-4-7-17(22)8-5-15)24-12-3-10-23-11-13-24/h4-9,14,20,23H,2-3,10-13H2,1H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.2475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.327 g/mol  logS: -4.90474  SlogP: 4.4671  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.277062  Sterimol/B1: 2.3942  Sterimol/B2: 5.66924  Sterimol/B3: 6.59393
  Sterimol/B4: 7.97714  Sterimol/L: 14.1384 
 
 Surface and Volume Properties
  Accessible surface: 602.253  Positive charged surface: 366.029  Negative charged surface: 236.224  Volume: 360.375
  Hydrophobic surface: 560.776  Hydrophilic surface: 41.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03060485
PUBCHEM-ZINC03729889