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CHEMBRIDGE-ZINC04614099

 MMsINC code: MMs00773229
Type: Neutral
Formula: C20H25BrN2O2
SMILES:   Brc1ccc(cc1)CN1CCN(CC1)Cc1cccc(OC)c1OC
InChI:   InChI=1/C20H25BrN2O2/c1-24-19-5-3-4-17(20(19)25-2)15-23-12-10-22(11-13-23)14-16-6-8-18(21)9-7-16/h3-9H,10-15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.336 g/mol  logS: -4.26211  SlogP: 4.3169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11852  Sterimol/B1: 2.38849  Sterimol/B2: 4.51594  Sterimol/B3: 5.63191
  Sterimol/B4: 6.16424  Sterimol/L: 17.5784 
 
 Surface and Volume Properties
  Accessible surface: 639.236  Positive charged surface: 430.536  Negative charged surface: 208.7  Volume: 368.125
  Hydrophobic surface: 612.269  Hydrophilic surface: 26.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00773230
CHEMBRIDGE-ZINC04614099