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CHEMBRIDGE-ZINC04745843

 MMsINC code: MMs00782700
Type: Neutral
Formula: C20H23BrN2O2
SMILES:   Brc1cc(ccc1)CN1CCN(CC1)C(=O)COc1cc(ccc1)C
InChI:   InChI=1/C20H23BrN2O2/c1-16-4-2-7-19(12-16)25-15-20(24)23-10-8-22(9-11-23)14-17-5-3-6-18(21)13-17/h2-7,12-13H,8-11,14-15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.5553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.32 g/mol  logS: -4.88078  SlogP: 3.74712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0315509  Sterimol/B1: 3.19622  Sterimol/B2: 3.5356  Sterimol/B3: 5.27813
  Sterimol/B4: 6.36181  Sterimol/L: 18.9461 
 
 Surface and Volume Properties
  Accessible surface: 659.865  Positive charged surface: 382.865  Negative charged surface: 277.001  Volume: 359
  Hydrophobic surface: 609.715  Hydrophilic surface: 50.15
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00782701
CHEMBRIDGE-ZINC04745843