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CHEMBRIDGE-ZINC01218106

 MMsINC code: MMs00689794
Type: Neutral
Formula: C19H23BrN2O2
SMILES:   Brc1ccc(cc1)CN1CCN(CC1)Cc1cc(OC)ccc1O
InChI:   InChI=1/C19H23BrN2O2/c1-24-18-6-7-19(23)16(12-18)14-22-10-8-21(9-11-22)13-15-2-4-17(20)5-3-15/h2-7,12,23H,8-11,13-14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.9564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.309 g/mol  logS: -3.84978  SlogP: 4.0139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0830029  Sterimol/B1: 3.35804  Sterimol/B2: 3.43754  Sterimol/B3: 3.91997
  Sterimol/B4: 8.02149  Sterimol/L: 16.6116 
 
 Surface and Volume Properties
  Accessible surface: 621.122  Positive charged surface: 402.75  Negative charged surface: 218.372  Volume: 347.625
  Hydrophobic surface: 562.457  Hydrophilic surface: 58.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00689795
CHEMBRIDGE-ZINC01218106