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PUBCHEM-ZINC03735788

 MMsINC code: MMs03063642
Type: Ionized
Formula: C20H27BrN2O2+2
SMILES:   Brc1cc(C([NH+]2CCC[NH2+]CC2)c2cc(OC)ccc2)c(OC)cc1
InChI:   InChI=1/C20H25BrN2O2/c1-24-17-6-3-5-15(13-17)20(23-11-4-9-22-10-12-23)18-14-16(21)7-8-19(18)25-2/h3,5-8,13-14,20,22H,4,9-12H2,1-2H3/p+2/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.352 g/mol  logS: -4.28415  SlogP: 1.5032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.258208  Sterimol/B1: 2.69881  Sterimol/B2: 4.03182  Sterimol/B3: 6.54096
  Sterimol/B4: 9.29707  Sterimol/L: 14.4345 
 
 Surface and Volume Properties
  Accessible surface: 638.158  Positive charged surface: 460.468  Negative charged surface: 177.691  Volume: 375.375
  Hydrophobic surface: 568.988  Hydrophilic surface: 69.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs03063641
PUBCHEM-ZINC03735788