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PUBCHEM-ZINC03739826

 MMsINC code: MMs03066049
Type: Neutral
Formula: C20H23BrN2O
SMILES:   Brc1cc(-c2[nH]c3c(cccc3C)c2CCCCN)c(OC)cc1
InChI:   InChI=1/C20H23BrN2O/c1-13-6-5-8-15-16(7-3-4-11-22)20(23-19(13)15)17-12-14(21)9-10-18(17)24-2/h5-6,8-10,12,23H,3-4,7,11,22H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.9018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.321 g/mol  logS: -5.50113  SlogP: 5.19579  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.243221  Sterimol/B1: 5.18546  Sterimol/B2: 5.63359  Sterimol/B3: 5.90342
  Sterimol/B4: 6.1616  Sterimol/L: 14.1835 
 
 Surface and Volume Properties
  Accessible surface: 636.214  Positive charged surface: 398.355  Negative charged surface: 233.548  Volume: 354
  Hydrophobic surface: 553.105  Hydrophilic surface: 83.109
 
 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


MMs03066050
PUBCHEM-ZINC03739826