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NCID-ZINC01593471

 MMsINC code: MMs02247831
Type: Neutral
Formula: C19H18BrNO
SMILES:   Brc1c2c(c3cc(ccc3c1)C(=O)C(N(C)C)C)cccc2
InChI:   InChI=1/C19H18BrNO/c1-12(21(2)3)19(22)14-9-8-13-11-18(20)16-7-5-4-6-15(16)17(13)10-14/h4-12H,1-3H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.263 g/mol  logS: -6.76104  SlogP: 4.8883  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501623  Sterimol/B1: 2.25265  Sterimol/B2: 4.18378  Sterimol/B3: 5.24753
  Sterimol/B4: 5.68498  Sterimol/L: 15.885 
 
 Surface and Volume Properties
  Accessible surface: 555.156  Positive charged surface: 290.281  Negative charged surface: 243.172  Volume: 315.75
  Hydrophobic surface: 512.346  Hydrophilic surface: 42.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02247832
NCID-ZINC01593471