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COMGENEX-ZINC04561998

 MMsINC code: MMs01146609
Type: Neutral
Formula: C22H21BrN2O
SMILES:   Brc1ccc(cc1)Cn1cccc1CN(C(=O)c1ccccc1)CC=C
InChI:   InChI=1/C22H21BrN2O/c1-2-14-25(22(26)19-7-4-3-5-8-19)17-21-9-6-15-24(21)16-18-10-12-20(23)13-11-18/h2-13,15H,1,14,16-17H2

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Potential Energy
Epot(MMFF94)=129.965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.327 g/mol  logS: -5.03759  SlogP: 5.6601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189059  Sterimol/B1: 2.39305  Sterimol/B2: 3.86974  Sterimol/B3: 6.26252
  Sterimol/B4: 8.81917  Sterimol/L: 16.6262 
 
 Surface and Volume Properties
  Accessible surface: 632.768  Positive charged surface: 309.999  Negative charged surface: 322.769  Volume: 372.75
  Hydrophobic surface: 550.365  Hydrophilic surface: 82.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.