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NCID-ZINC01706295

 MMsINC code: MMs02334672
Type: Neutral
Formula: C19H22BrNO
SMILES:   Brc1ccc(cc1)C(=O)CN(Cc1ccccc1)CCCC
InChI:   InChI=1/C19H22BrNO/c1-2-3-13-21(14-16-7-5-4-6-8-16)15-19(22)17-9-11-18(20)12-10-17/h4-12H,2-3,13-15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.5169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.295 g/mol  logS: -5.49017  SlogP: 5.2005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0910329  Sterimol/B1: 2.23589  Sterimol/B2: 2.4889  Sterimol/B3: 4.55361
  Sterimol/B4: 9.66278  Sterimol/L: 17.133 
 
 Surface and Volume Properties
  Accessible surface: 604.748  Positive charged surface: 331.035  Negative charged surface: 273.713  Volume: 335.5
  Hydrophobic surface: 556.943  Hydrophilic surface: 47.805
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02334673
NCID-ZINC01706295