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CHEMBRIDGE-ZINC04750391

 MMsINC code: MMs00783859
Type: Neutral
Formula: C19H21BrN2O
SMILES:   Brc1ccccc1C(=O)N1CCN(CC1)Cc1ccc(cc1)C
InChI:   InChI=1/C19H21BrN2O/c1-15-6-8-16(9-7-15)14-21-10-12-22(13-11-21)19(23)17-4-2-3-5-18(17)20/h2-9H,10-14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.5247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.294 g/mol  logS: -4.80396  SlogP: 3.98192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601051  Sterimol/B1: 2.74223  Sterimol/B2: 4.32741  Sterimol/B3: 4.50242
  Sterimol/B4: 4.75245  Sterimol/L: 18.0583 
 
 Surface and Volume Properties
  Accessible surface: 592.907  Positive charged surface: 348.152  Negative charged surface: 244.755  Volume: 332.625
  Hydrophobic surface: 561.303  Hydrophilic surface: 31.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs00783860
CHEMBRIDGE-ZINC04750391