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NCID-ZINC01676782

 MMsINC code: MMs02311892
Type: Neutral
Formula: C19H18BrNO
SMILES:   Brc1c2c(c3cc(ccc3c1)C(=O)CCN(C)C)cccc2
InChI:   InChI=1/C19H18BrNO/c1-21(2)10-9-19(22)14-8-7-13-12-18(20)16-6-4-3-5-15(16)17(13)11-14/h3-8,11-12H,9-10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.0039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.263 g/mol  logS: -6.31575  SlogP: 4.8899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0167158  Sterimol/B1: 2.35284  Sterimol/B2: 3.8474  Sterimol/B3: 4.11836
  Sterimol/B4: 5.8197  Sterimol/L: 17.1541 
 
 Surface and Volume Properties
  Accessible surface: 574.467  Positive charged surface: 315.704  Negative charged surface: 233.59  Volume: 316.625
  Hydrophobic surface: 539.763  Hydrophilic surface: 34.704
 
 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


MMs02311893
NCID-ZINC01676782