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CHEMBRIDGE-ZINC02890269

 MMsINC code: MMs00736563
Type: Neutral
Formula: C20H26BrNO2
SMILES:   Brc1cc(cc(OC)c1OCCCC)CNCCc1ccccc1
InChI:   InChI=1/C20H26BrNO2/c1-3-4-12-24-20-18(21)13-17(14-19(20)23-2)15-22-11-10-16-8-6-5-7-9-16/h5-9,13-14,22H,3-4,10-12,15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.0659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.337 g/mol  logS: -5.1901  SlogP: 5.23527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0183442  Sterimol/B1: 2.92803  Sterimol/B2: 3.22365  Sterimol/B3: 4.8879
  Sterimol/B4: 6.04813  Sterimol/L: 22.2876 
 
 Surface and Volume Properties
  Accessible surface: 691.165  Positive charged surface: 452.708  Negative charged surface: 238.457  Volume: 366.5
  Hydrophobic surface: 636.365  Hydrophilic surface: 54.8
 
 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


MMs00736564
CHEMBRIDGE-ZINC02890269