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PUBCHEM-ZINC03741421

 MMsINC code: MMs03066906
Type: Neutral
Formula: C20H23BrN2O2
SMILES:   Brc1c2[nH]c(-c3cc(OC)ccc3OC)c(c2ccc1)CCCCN
InChI:   InChI=1/C20H23BrN2O2/c1-24-13-9-10-18(25-2)16(12-13)19-14(6-3-4-11-22)15-7-5-8-17(21)20(15)23-19/h5,7-10,12,23H,3-4,6,11,22H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.5398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.32 g/mol  logS: -5.39104  SlogP: 4.89597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.284274  Sterimol/B1: 2.45716  Sterimol/B2: 6.11393  Sterimol/B3: 7.92024
  Sterimol/B4: 8.52752  Sterimol/L: 14.8676 
 
 Surface and Volume Properties
  Accessible surface: 652.379  Positive charged surface: 434.978  Negative charged surface: 212.55  Volume: 361.375
  Hydrophobic surface: 558.557  Hydrophilic surface: 93.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03066907
PUBCHEM-ZINC03741421