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NCID-ZINC05105225

 MMsINC code: MMs02441538
Type: Neutral
Formula: C21H22BrNO
SMILES:   Brc1ccccc1C(=O)C1N(C1c1ccccc1)C1CCCCC1
InChI:   InChI=1/C21H22BrNO/c22-18-14-8-7-13-17(18)21(24)20-19(15-9-3-1-4-10-15)23(20)16-11-5-2-6-12-16/h1,3-4,7-10,13-14,16,19-20H,2,5-6,11-12H2/t19-,20-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.317 g/mol  logS: -6.06595  SlogP: 5.4855  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.228422  Sterimol/B1: 2.097  Sterimol/B2: 3.70679  Sterimol/B3: 5.67686
  Sterimol/B4: 8.3589  Sterimol/L: 13.9485 
 
 Surface and Volume Properties
  Accessible surface: 547.721  Positive charged surface: 322.337  Negative charged surface: 225.384  Volume: 341.125
  Hydrophobic surface: 539.724  Hydrophilic surface: 7.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02441539
NCID-ZINC05105225