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CHEMBRIDGE-ZINC05013874

 MMsINC code: MMs00826619
Type: Neutral
Formula: C20H24BrNO2
SMILES:   Brc1cc(OCc2ccccc2)c(OC)cc1CNC1CCCC1
InChI:   InChI=1/C20H24BrNO2/c1-23-19-11-16(13-22-17-9-5-6-10-17)18(21)12-20(19)24-14-15-7-3-2-4-8-15/h2-4,7-8,11-12,17,22H,5-6,9-10,13-14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.3256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.321 g/mol  logS: -5.04035  SlogP: 5.6017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497884  Sterimol/B1: 2.33009  Sterimol/B2: 3.79886  Sterimol/B3: 4.13868
  Sterimol/B4: 8.40295  Sterimol/L: 19.335 
 
 Surface and Volume Properties
  Accessible surface: 657.138  Positive charged surface: 426.262  Negative charged surface: 230.876  Volume: 356.25
  Hydrophobic surface: 623.305  Hydrophilic surface: 33.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00826620
CHEMBRIDGE-ZINC05013874