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PUBCHEM-ZINC03729889

 MMsINC code: MMs03060485
Type: Ionized
Formula: C20H26BrFN2O+2
SMILES:   Brc1cc(C([NH+]2CCC[NH2+]CC2)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/p+2/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.6767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.343 g/mol  logS: -4.85596  SlogP: 2.0238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.357826  Sterimol/B1: 2.14852  Sterimol/B2: 4.07569  Sterimol/B3: 7.9334
  Sterimol/B4: 9.77415  Sterimol/L: 13.5254 
 
 Surface and Volume Properties
  Accessible surface: 630.535  Positive charged surface: 394.148  Negative charged surface: 236.387  Volume: 371.75
  Hydrophobic surface: 549.332  Hydrophilic surface: 81.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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:


MMs03060484
PUBCHEM-ZINC03729889