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ENAMINE-ZINC02655113

 MMsINC code: MMs01278278
Type: Neutral
Formula: C20H22BrNO
SMILES:   Brc1ccc(cc1)C(=O)C(N1CCCCC1)Cc1ccccc1
InChI:   InChI=1/C20H22BrNO/c21-18-11-9-17(10-12-18)20(23)19(22-13-5-2-6-14-22)15-16-7-3-1-4-8-16/h1,3-4,7-12,19H,2,5-6,13-15H2/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.4822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.306 g/mol  logS: -5.26159  SlogP: 4.72897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185043  Sterimol/B1: 2.37753  Sterimol/B2: 3.18594  Sterimol/B3: 4.47392
  Sterimol/B4: 8.51621  Sterimol/L: 15.5443 
 
 Surface and Volume Properties
  Accessible surface: 568.359  Positive charged surface: 315.751  Negative charged surface: 252.608  Volume: 336.875
  Hydrophobic surface: 556.791  Hydrophilic surface: 11.568
 
 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


MMs01278279
ENAMINE-ZINC02655113