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PUBCHEM-ZINC03723988

 MMsINC code: MMs03057340
Type: Neutral
Formula: C20H25BrN2O2
SMILES:   Brc1cc(C(N2CCNCC2)c2cc(OC)ccc2)c(OCC)cc1
InChI:   InChI=1/C20H25BrN2O2/c1-3-25-19-8-7-16(21)14-18(19)20(23-11-9-22-10-12-23)15-5-4-6-17(13-15)24-2/h4-8,13-14,20,22H,3,9-12H2,1-2H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.336 g/mol  logS: -4.45837  SlogP: 3.9465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.240582  Sterimol/B1: 2.42127  Sterimol/B2: 3.46336  Sterimol/B3: 7.57954
  Sterimol/B4: 8.14182  Sterimol/L: 13.7243 
 
 Surface and Volume Properties
  Accessible surface: 622.808  Positive charged surface: 424.917  Negative charged surface: 197.89  Volume: 363.75
  Hydrophobic surface: 561.397  Hydrophilic surface: 61.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03057341
PUBCHEM-ZINC03723988