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PUBCHEM-ZINC06233113

 MMsINC code: MMs03626688
Type: Neutral
Formula: C20H24BrNO2
SMILES:   Brc1ccc(cc1)COc1cc(C)c(cc1C)CN1CCOCC1
InChI:   InChI=1/C20H24BrNO2/c1-15-12-20(24-14-17-3-5-19(21)6-4-17)16(2)11-18(15)13-22-7-9-23-10-8-22/h3-6,11-12H,7-10,13-14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.0187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.321 g/mol  logS: -5.09087  SlogP: 5.00994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0895781  Sterimol/B1: 2.0792  Sterimol/B2: 2.28778  Sterimol/B3: 5.44296
  Sterimol/B4: 7.16872  Sterimol/L: 19.7327 
 
 Surface and Volume Properties
  Accessible surface: 641.426  Positive charged surface: 402.292  Negative charged surface: 239.134  Volume: 355.25
  Hydrophobic surface: 617.302  Hydrophilic surface: 24.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03626689
PUBCHEM-ZINC06233113